1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid

C13H9ClN4O5S — CID 142764582

IUPAC1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESCS(=O)(=O)c1cc2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc2cc1Cl
InChIInChI=1S/C13H9ClN4O5S/c1-24(22,23)10-2-7-9(3-8(10)14)16-13(17-11(7)19)18-5-6(4-15-18)12(20)21/h2-5H,1H3,(H,20,21)(H,16,17,19)
InChIKeyOCXJKJVGOIPREP-UHFFFAOYSA-N
MW368.76 g/mol
LogP0.86
Rot. Bonds3

About 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid

1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid (PubChem CID 142764582) has the molecular formula C13H9ClN4O5S and a molecular weight of 368.76 g/mol. Its IUPAC name is 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
PubChem CID142764582
Molecular FormulaC13H9ClN4O5S
Molecular Weight368.76 g/mol
Exact Mass368.00
IUPAC Name1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid
SMILESCS(=O)(=O)c1cc2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc2cc1Cl
InChIInChI=1S/C13H9ClN4O5S/c1-24(22,23)10-2-7-9(3-8(10)14)16-13(17-11(7)19)18-5-6(4-15-18)12(20)21/h2-5H,1H3,(H,20,21)(H,16,17,19)
InChIKeyOCXJKJVGOIPREP-UHFFFAOYSA-N
XLogP0.86
TPSA135.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.76
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)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 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid (CID 142764582) is 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid is CS(=O)(=O)c1cc2c(=O)[nH]c(-n3cc(C(=O)O)cn3)nc2cc1Cl.
What is the InChIKey of 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid?
The InChIKey is OCXJKJVGOIPREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O5S/c1-24(22,23)10-2-7-9(3-8(10)14)16-13(17-11(7)19)18-5-6(4-15-18)12(20)21/h2-5H,1H3,(H,20,21)(H,16,17,19).
What are the key properties of 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid?
1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid has a molecular weight of 368.76 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-6-methylsulfonyl-4-oxo-3H-quinazolin-2-yl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 142764582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).