4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile

C13H13N3O — CID 66023129

IUPAC4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
SMILESCC(C)c1cc(=O)n(-c2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C13H13N3O/c1-9(2)12-7-13(17)16(15-12)11-5-3-10(8-14)4-6-11/h3-7,9,15H,1-2H3
InChIKeyRUBGNRKIPIRJBD-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.16
Rot. Bonds2

About 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile

4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile (PubChem CID 66023129) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
PubChem CID66023129
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
SMILESCC(C)c1cc(=O)n(-c2ccc(C#N)cc2)[nH]1
InChIInChI=1S/C13H13N3O/c1-9(2)12-7-13(17)16(15-12)11-5-3-10(8-14)4-6-11/h3-7,9,15H,1-2H3
InChIKeyRUBGNRKIPIRJBD-UHFFFAOYSA-N
XLogP2.16
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile?
The IUPAC name of 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile (CID 66023129) is 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile.
What is the SMILES notation for 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile?
The canonical SMILES for 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile is CC(C)c1cc(=O)n(-c2ccc(C#N)cc2)[nH]1.
What is the InChIKey of 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile?
The InChIKey is RUBGNRKIPIRJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9(2)12-7-13(17)16(15-12)11-5-3-10(8-14)4-6-11/h3-7,9,15H,1-2H3.
What are the key properties of 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile?
4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile has a molecular weight of 227.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile is sourced from PubChem (CID 66023129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).