Back to Search
Phenylmethyl N-[[[(Phenylmethoxy)Carbonyl]Amino]-1H-Pyrazol-1-Ylmethylene]Carbamate
CAS: 152120-55-3 | C20H18N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
152120-55-3
Molecular Formula:
C20H18N4O4
Molecular Mass:
378.39 g/mol
Names and Synonyms:
Phenylmethyl N-[[[(Phenylmethoxy)Carbonyl]Amino]-1H-Pyrazol-1-Ylmethylene]Carbamate
Carbamic acid, N-[[[(phenylmethoxy)carbonyl]amino]-1H-pyrazol-1-ylmethylene]-, phenylmethyl ester
1-[N,N′-Bis(benzyloxycarbonyl)amidino]pyrazole
1-[N1,N2-Bis(benzyloxycarbonyl)amidino]pyrazole
Carbamic acid, [[[(phenylmethoxy)carbonyl]amino]-1H-pyrazol-1-ylmethylene]-, phenylmethyl ester
Phenylmethyl N-[[[(phenylmethoxy)carbonyl]amino]-1H-pyrazol-1-ylmethylene]carbamate
1H-Pyrazole-N,N′-bis(benzyloxycarbonyl)carboxamidine
Identifiers:
SMILES:
O=C(N=C(N=C(O)OCc1ccccc1)n1cccn1)OCc1ccccc1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.39 g/mol | CAS Common Chemistry |
| 378.38800000000015 g/mol | RDKit | |
| 378.132805056 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.30000000000001 Ų | RDKit |
| LogP | 3.554800000000003 | RDKit |
| Molar Refractivity | 102.98180000000002 | RDKit |
