4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid

C12H11N3O4 — CID 46261153

IUPAC4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C12H11N3O4/c1-19-12(18)9-6-14-15(10(9)13)8-4-2-7(3-5-8)11(16)17/h2-6H,13H2,1H3,(H,16,17)
InChIKeyOWUHYPNXGMPPEI-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.94
Rot. Bonds3

About 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid

4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid (PubChem CID 46261153) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid
PubChem CID46261153
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid
SMILESCOC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1N
InChIInChI=1S/C12H11N3O4/c1-19-12(18)9-6-14-15(10(9)13)8-4-2-7(3-5-8)11(16)17/h2-6H,13H2,1H3,(H,16,17)
InChIKeyOWUHYPNXGMPPEI-UHFFFAOYSA-N
XLogP0.94
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic 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 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid (CID 46261153) is 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid is COC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1N.
What is the InChIKey of 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid?
The InChIKey is OWUHYPNXGMPPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-12(18)9-6-14-15(10(9)13)8-4-2-7(3-5-8)11(16)17/h2-6H,13H2,1H3,(H,16,17).
What are the key properties of 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid?
4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid has a molecular weight of 261.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-4-methoxycarbonylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 46261153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).