3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

C15H15N3O2 — CID 63991922

IUPAC3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N3O2/c1-10(2)8-18-9-13(15(19)20)14(17-18)12-5-3-4-11(6-12)7-16/h3-6,9-10H,8H2,1-2H3,(H,19,20)
InChIKeyWPXGUYJRJQYOBU-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.78
Rot. Bonds4

About 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid

3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (PubChem CID 63991922) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
PubChem CID63991922
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
SMILESCC(C)Cn1cc(C(=O)O)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/C15H15N3O2/c1-10(2)8-18-9-13(15(19)20)14(17-18)12-5-3-4-11(6-12)7-16/h3-6,9-10H,8H2,1-2H3,(H,19,20)
InChIKeyWPXGUYJRJQYOBU-UHFFFAOYSA-N
XLogP2.78
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid 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 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid (CID 63991922) is 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is CC(C)Cn1cc(C(=O)O)c(-c2cccc(C#N)c2)n1.
What is the InChIKey of 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is WPXGUYJRJQYOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-10(2)8-18-9-13(15(19)20)14(17-18)12-5-3-4-11(6-12)7-16/h3-6,9-10H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid?
3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63991922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).