3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid

C18H12N2O2 — CID 118078273

IUPAC3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2)c1-c1cn[nH]c1
InChIInChI=1S/C18H12N2O2/c21-18(22)16-8-4-7-14(17(16)15-11-19-20-12-15)10-9-13-5-2-1-3-6-13/h1-8,11-12H,(H,19,20)(H,21,22)
InChIKeyIQZOOZJGGPLJEC-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.17
Rot. Bonds2

About 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid

3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid (PubChem CID 118078273) has the molecular formula C18H12N2O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
PubChem CID118078273
Molecular FormulaC18H12N2O2
Molecular Weight288.31 g/mol
Exact Mass288.09
IUPAC Name3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
SMILESO=C(O)c1cccc(C#Cc2ccccc2)c1-c1cn[nH]c1
InChIInChI=1S/C18H12N2O2/c21-18(22)16-8-4-7-14(17(16)15-11-19-20-12-15)10-9-13-5-2-1-3-6-13/h1-8,11-12H,(H,19,20)(H,21,22)
InChIKeyIQZOOZJGGPLJEC-UHFFFAOYSA-N
XLogP3.17
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
CID 118078238
2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078388
2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 141455279
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751
2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078429
2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078493
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078573
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078380
2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 118078035
2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078214
2,3-bis(1H-pyrazol-4-yl)benzonitrile
CID 141438727
5-[2-carboxy-6-[2-(3-hydroxyphenyl)ethynyl]phenyl]-1H-indole-2-carboxylic acid
CID 118078114

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid?
The IUPAC name of 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid (CID 118078273) is 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid?
The canonical SMILES for 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid is O=C(O)c1cccc(C#Cc2ccccc2)c1-c1cn[nH]c1.
What is the InChIKey of 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid?
The InChIKey is IQZOOZJGGPLJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2/c21-18(22)16-8-4-7-14(17(16)15-11-19-20-12-15)10-9-13-5-2-1-3-6-13/h1-8,11-12H,(H,19,20)(H,21,22).
What are the key properties of 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid?
3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid has a molecular weight of 288.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid is sourced from PubChem (CID 118078273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).