3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid

C17H13N3O3 — CID 56717948

IUPAC3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid
SMILESNC(=O)c1ccccc1-n1cc(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C17H13N3O3/c18-16(21)14-6-1-2-7-15(14)20-10-13(9-19-20)11-4-3-5-12(8-11)17(22)23/h1-10H,(H2,18,21)(H,22,23)
InChIKeyFBFABQRWEXYGHK-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.34
Rot. Bonds4

About 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid

3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid (PubChem CID 56717948) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid
PubChem CID56717948
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid
SMILESNC(=O)c1ccccc1-n1cc(-c2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C17H13N3O3/c18-16(21)14-6-1-2-7-15(14)20-10-13(9-19-20)11-4-3-5-12(8-11)17(22)23/h1-10H,(H2,18,21)(H,22,23)
InChIKeyFBFABQRWEXYGHK-UHFFFAOYSA-N
XLogP2.34
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid (CID 56717948) is 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid is NC(=O)c1ccccc1-n1cc(-c2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid?
The InChIKey is FBFABQRWEXYGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3/c18-16(21)14-6-1-2-7-15(14)20-10-13(9-19-20)11-4-3-5-12(8-11)17(22)23/h1-10H,(H2,18,21)(H,22,23).
What are the key properties of 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid?
3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carbamoylphenyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 56717948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).