3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid

C17H14N2O2 — CID 142326100

IUPAC3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(Cn3cccn3)c2)c1
InChIInChI=1S/C17H14N2O2/c20-17(21)16-7-2-6-15(11-16)14-5-1-4-13(10-14)12-19-9-3-8-18-19/h1-11H,12H2,(H,20,21)
InChIKeyNPJPXXNEMUMDCS-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.30
Rot. Bonds4

About 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid

3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid (PubChem CID 142326100) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid
PubChem CID142326100
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(Cn3cccn3)c2)c1
InChIInChI=1S/C17H14N2O2/c20-17(21)16-7-2-6-15(11-16)14-5-1-4-13(10-14)12-19-9-3-8-18-19/h1-11H,12H2,(H,20,21)
InChIKeyNPJPXXNEMUMDCS-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,8R)-12-(pyrazol-1-ylmethyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
CID 140757638
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
3-(pyrazol-1-ylmethyl)phenol
CID 24745197
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
3-[[[2-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]benzoic acid
CID 75445007
3-[3-(aminomethyl)phenyl]benzoic acid;hydrochloride
CID 138038044
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-[3-(pyrazol-1-ylmethyl)phenyl]methanone
CID 35762825
3-[[methyl(2-pyrazol-1-ylethyl)amino]methyl]benzoic acid
CID 136550505
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(pyrazol-1-ylmethoxy)benzoic acid
CID 19618612
N'-hydroxy-3-(pyrazol-1-ylmethyl)benzenecarboximidamide
CID 24695013
2-[3-(pyrazol-1-ylmethyl)phenyl]acetaldehyde
CID 123588781

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid (CID 142326100) is 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(Cn3cccn3)c2)c1.
What is the InChIKey of 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid?
The InChIKey is NPJPXXNEMUMDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-17(21)16-7-2-6-15(11-16)14-5-1-4-13(10-14)12-19-9-3-8-18-19/h1-11H,12H2,(H,20,21).
What are the key properties of 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid?
3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(pyrazol-1-ylmethyl)phenyl]benzoic acid is sourced from PubChem (CID 142326100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).