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Molecule
Phenylmethyl N-[[[(Phenylmethoxy)Carbonyl]Amino]-1H-Pyrazol-1-Ylmethylene]Carbamate
CAS: 152120-55-3 · C20H18N4O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152120-55-3
- Molecular Formula
- C20H18N4O4
- Molecular Mass
- 378.39 g/mol
Identifiers
CAS Registry Number
152120-55-3
SMILES
O=C(N=C(N=C(O)OCc1ccccc1)n1cccn1)OCc1ccccc1
InChI Key
NRBUVVTTYMTSKM-UHFFFAOYSA-N
InChI
InChI=1S/C20H18N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,25,26)
Names and Synonyms
- Phenylmethyl N-[[[(Phenylmethoxy)Carbonyl]Amino]-1H-Pyrazol-1-Ylmethylene]Carbamate Synonym
- Carbamic acid, N-[[[(phenylmethoxy)carbonyl]amino]-1H-pyrazol-1-ylmethylene]-, phenylmethyl ester Synonym
- 1-[N,N′-Bis(benzyloxycarbonyl)amidino]pyrazole Synonym
- 1-[N1,N2-Bis(benzyloxycarbonyl)amidino]pyrazole Synonym
- Carbamic acid, [[[(phenylmethoxy)carbonyl]amino]-1H-pyrazol-1-ylmethylene]-, phenylmethyl ester Synonym
- Phenylmethyl N-[[[(phenylmethoxy)carbonyl]amino]-1H-pyrazol-1-ylmethylene]carbamate Synonym
- 1H-Pyrazole-N,N′-bis(benzyloxycarbonyl)carboxamidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.39 g/mol | CAS Common Chemistry |
| 378.38800000000015 g/mol | RDKit | |
| 378.388 g/mol | RDKit | |
| 379.396 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N=C(NC(=O)OCC=1C=CC=CC1)N2N=CC=C2)OCC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18N4O4/c25-19(27-14-16-8-3-1-4-9-16)22-18(24-13-7-12-21-24)23-20(26)28-15-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,23,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=NRBUVVTTYMTSKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl N-[[[(phenylmethoxy)carbonyl]amino]-1H-pyrazol-1-ylmethylene]carbamate | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.30000000000001 Ų | RDKit |
| 98.3 Ų | RDKit | |
| 104.51 Ų | chempirical lib | |
| LogP | 3.554800000000003 | RDKit |
| 3.5548 | RDKit | |
| Molar Refractivity | 102.98180000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 378.132805056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 378.39 g/mol. Edit any field — others recompute live.
