2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid

C13H10N4O4 — CID 116690001

IUPAC2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESCNC(=O)c1ccn(-c2nc3ccc(C(=O)O)cc3o2)n1
InChIInChI=1S/C13H10N4O4/c1-14-11(18)9-4-5-17(16-9)13-15-8-3-2-7(12(19)20)6-10(8)21-13/h2-6H,1H3,(H,14,18)(H,19,20)
InChIKeyRXXHHLQHAMHROF-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.07
Rot. Bonds3

About 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid

2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690001) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690001
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid
SMILESCNC(=O)c1ccn(-c2nc3ccc(C(=O)O)cc3o2)n1
InChIInChI=1S/C13H10N4O4/c1-14-11(18)9-4-5-17(16-9)13-15-8-3-2-7(12(19)20)6-10(8)21-13/h2-6H,1H3,(H,14,18)(H,19,20)
InChIKeyRXXHHLQHAMHROF-UHFFFAOYSA-N
XLogP1.07
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-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 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid (CID 116690001) is 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid is CNC(=O)c1ccn(-c2nc3ccc(C(=O)O)cc3o2)n1.
What is the InChIKey of 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is RXXHHLQHAMHROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c1-14-11(18)9-4-5-17(16-9)13-15-8-3-2-7(12(19)20)6-10(8)21-13/h2-6H,1H3,(H,14,18)(H,19,20).
What are the key properties of 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid?
2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylcarbamoyl)pyrazol-1-yl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).