(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

C17H15ClN4O2 — CID 98471029

IUPAC(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#C[C@H](C(=O)c1cnn(-c2ccccc2Cl)c1)C(=O)N1CCCC1
InChIInChI=1S/C17H15ClN4O2/c18-14-5-1-2-6-15(14)22-11-12(10-20-22)16(23)13(9-19)17(24)21-7-3-4-8-21/h1-2,5-6,10-11,13H,3-4,7-8H2/t13-/m1/s1
InChIKeyQZOFPVLWMTUZPU-CYBMUJFWSA-N
MW342.79 g/mol
LogP2.47
Rot. Bonds4

About (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile

(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 98471029) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID98471029
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#C[C@H](C(=O)c1cnn(-c2ccccc2Cl)c1)C(=O)N1CCCC1
InChIInChI=1S/C17H15ClN4O2/c18-14-5-1-2-6-15(14)22-11-12(10-20-22)16(23)13(9-19)17(24)21-7-3-4-8-21/h1-2,5-6,10-11,13H,3-4,7-8H2/t13-/m1/s1
InChIKeyQZOFPVLWMTUZPU-CYBMUJFWSA-N
XLogP2.47
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-fluorophenyl)pyrazole-4-carbonyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 48906927
(2S)-2-(3,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431489
2-(4-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052848
(2R)-2-(3-chlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449659
[1-(2-chlorophenyl)pyrazol-4-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429744
(2R)-2-(4-tert-butylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98449653
2-(2,4-dichlorobenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47273815
2-cyano-N,N-diethyl-3-[1-(2-fluorophenyl)pyrazol-4-yl]-3-oxopropanamide
CID 48906977
1-(2-chlorophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrazole-4-carboxamide
CID 49193462
(2R)-1-[1-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-2-carboxylic acid
CID 86784862
(2R)-2-(3,5-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 98431490
2-(3,4-dimethylbenzoyl)-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 47052852

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 98471029) is (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is N#C[C@H](C(=O)c1cnn(-c2ccccc2Cl)c1)C(=O)N1CCCC1.
What is the InChIKey of (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is QZOFPVLWMTUZPU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-14-5-1-2-6-15(14)22-11-12(10-20-22)16(23)13(9-19)17(24)21-7-3-4-8-21/h1-2,5-6,10-11,13H,3-4,7-8H2/t13-/m1/s1.
What are the key properties of (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile?
(2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 342.79 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2-chlorophenyl)pyrazole-4-carbonyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 98471029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).