1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid

C16H14N2O3 — CID 812129

IUPAC1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid
SMILESCc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)c(C)c1
InChIInChI=1S/C16H14N2O3/c1-10-5-6-13(11(2)8-10)18-14(16(19)20)9-12(17-18)15-4-3-7-21-15/h3-9H,1-2H3,(H,19,20)
InChIKeyLZHRZQSVVIZYCC-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.45
Rot. Bonds3

About 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid

1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid (PubChem CID 812129) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid
PubChem CID812129
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid
SMILESCc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)c(C)c1
InChIInChI=1S/C16H14N2O3/c1-10-5-6-13(11(2)8-10)18-14(16(19)20)9-12(17-18)15-4-3-7-21-15/h3-9H,1-2H3,(H,19,20)
InChIKeyLZHRZQSVVIZYCC-UHFFFAOYSA-N
XLogP3.45
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-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 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid (CID 812129) is 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid is Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)O)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid?
The InChIKey is LZHRZQSVVIZYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-10-5-6-13(11(2)8-10)18-14(16(19)20)9-12(17-18)15-4-3-7-21-15/h3-9H,1-2H3,(H,19,20).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid?
1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(furan-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 812129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).