3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid

C12H12N4O3 — CID 64783070

IUPAC3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
SMILESCNC(=O)c1ccn(-c2ccc(C(=O)O)cc2N)n1
InChIInChI=1S/C12H12N4O3/c1-14-11(17)9-4-5-16(15-9)10-3-2-7(12(18)19)6-8(10)13/h2-6H,13H2,1H3,(H,14,17)(H,18,19)
InChIKeyWFORIHDNZRUZCU-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.51
Rot. Bonds3

About 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid

3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid (PubChem CID 64783070) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
PubChem CID64783070
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid
SMILESCNC(=O)c1ccn(-c2ccc(C(=O)O)cc2N)n1
InChIInChI=1S/C12H12N4O3/c1-14-11(17)9-4-5-16(15-9)10-3-2-7(12(18)19)6-8(10)13/h2-6H,13H2,1H3,(H,14,17)(H,18,19)
InChIKeyWFORIHDNZRUZCU-UHFFFAOYSA-N
XLogP0.51
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid (CID 64783070) is 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid is CNC(=O)c1ccn(-c2ccc(C(=O)O)cc2N)n1.
What is the InChIKey of 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid?
The InChIKey is WFORIHDNZRUZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-14-11(17)9-4-5-16(15-9)10-3-2-7(12(18)19)6-8(10)13/h2-6H,13H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid?
3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(methylcarbamoyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 64783070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).