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Molecule
Niraparib
CAS: 1038915-60-4 · C19H20N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1038915-60-4
- Molecular Formula
- C19H20N4O
- Molecular Mass
- 320.40 g/mol
Identifiers
CAS Registry Number
1038915-60-4
SMILES
N=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
InChI Key
PCHKPVIQAHNQLW-CQSZACIVSA-N
InChI
InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
Names and Synonyms
- Niraparib Synonym
- 2H-Indazole-7-carboxamide, 2-[4-(3S)-3-piperidinylphenyl]- Synonym
- 2-[4-(3S)-3-Piperidinylphenyl]-2H-indazole-7-carboxamide Synonym
- Niraparib Synonym
- 2H-Indazole-7-carboxamide 2-[4-(3S)-3-piperidinylphenyl]- Synonym
- 2-[4-[(3S)-Piperidin-3-yl]phenyl]indazole-7-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.40 g/mol | CAS Common Chemistry |
| 320.396 g/mol | RDKit | |
| 321.404 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C1=CC=CC2=CN(N=C21)C3=CC=C(C=C3)C4CNCCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PCHKPVIQAHNQLW-CQSZACIVSA-N | CAS Common Chemistry |
| Name | Niraparib | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 73.93 Ų | RDKit |
| 68.62 Ų | chempirical lib | |
| LogP | 3.3758700000000017 | RDKit |
| 3.3759 | RDKit | |
| Molar Refractivity | 95.37220000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| Exact Mass | 320.16371126 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 320.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H20N4O.
