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Molecule
Methanone, [4-(Phenylmethyl)-1-Piperazinyl](4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1)
CAS: 1220027-11-1 · C18H24ClN5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1220027-11-1
- Molecular Formula
- C18H24ClN5O
- Molecular Mass
- 361.88 g/mol
Identifiers
CAS Registry Number
1220027-11-1
SMILES
Cl.O=C(c1n[nH]c2c1CNCC2)N1CCN(Cc2ccccc2)CC1
InChI Key
WZHVTSHOVLBSEH-UHFFFAOYSA-N
InChI
InChI=1S/C18H23N5O.ClH/c24-18(17-15-12-19-7-6-16(15)20-21-17)23-10-8-22(9-11-23)13-14-4-2-1-3-5-14;/h1-5,19H,6-13H2,(H,20,21);1H
Names and Synonyms
- Methanone, [4-(Phenylmethyl)-1-Piperazinyl](4,5,6,7-Tetrahydro-1H-Pyrazolo[4,3-C]Pyridin-3-Yl)-, Hydrochloride (1:1) Systematic Name
- Methanone, [4-(phenylmethyl)-1-piperazinyl](4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 361.88 g/mol | CAS Common Chemistry |
| 361.8770000000001 g/mol | RDKit | |
| 361.877 g/mol | RDKit | |
| 362.882 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(C1=NNC2=C1CNCC2)N3CCN(CC=4C=CC=CC4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H23N5O.ClH/c24-18(17-15-12-19-7-6-16(15)20-21-17)23-10-8-22(9-11-23)13-14-4-2-1-3-5-14;/h1-5,19H,6-13H2,(H,20,21);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WZHVTSHOVLBSEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanone, [4-(phenylmethyl)-1-piperazinyl](4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.26 Ų | RDKit |
| 59.48 Ų | chempirical lib | |
| LogP | 1.4351999999999994 | RDKit |
| 1.4352 | RDKit | |
| Molar Refractivity | 98.86890000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4444 | RDKit |
| Exact Mass | 361.166938068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 361.88 g/mol. Edit any field — others recompute live.
