3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid

C17H13N3O4 — CID 59235612

IUPAC3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid
SMILESNc1cc(-c2ccc(C(=O)O)cc2)nn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C17H13N3O4/c18-15-9-14(10-4-6-11(7-5-10)16(21)22)19-20(15)13-3-1-2-12(8-13)17(23)24/h1-9H,18H2,(H,21,22)(H,23,24)
InChIKeyIJLVTBOULCWXMR-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.52
Rot. Bonds4

About 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid

3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 59235612) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid
PubChem CID59235612
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid
SMILESNc1cc(-c2ccc(C(=O)O)cc2)nn1-c1cccc(C(=O)O)c1
InChIInChI=1S/C17H13N3O4/c18-15-9-14(10-4-6-11(7-5-10)16(21)22)19-20(15)13-3-1-2-12(8-13)17(23)24/h1-9H,18H2,(H,21,22)(H,23,24)
InChIKeyIJLVTBOULCWXMR-UHFFFAOYSA-N
XLogP2.52
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid (CID 59235612) is 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid is Nc1cc(-c2ccc(C(=O)O)cc2)nn1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is IJLVTBOULCWXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c18-15-9-14(10-4-6-11(7-5-10)16(21)22)19-20(15)13-3-1-2-12(8-13)17(23)24/h1-9H,18H2,(H,21,22)(H,23,24).
What are the key properties of 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid?
3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 323.31 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-(4-carboxyphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 59235612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).