3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid

C16H11ClN2O2 — CID 141357492

IUPAC3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3ccccc3Cl)[nH]n2)c1
InChIInChI=1S/C16H11ClN2O2/c17-13-7-2-1-6-12(13)15-9-14(18-19-15)10-4-3-5-11(8-10)16(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeySWJZVYXMLUJIFT-UHFFFAOYSA-N
MW298.73 g/mol
LogP4.10
Rot. Bonds3

About 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid

3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid (PubChem CID 141357492) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid
PubChem CID141357492
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3ccccc3Cl)[nH]n2)c1
InChIInChI=1S/C16H11ClN2O2/c17-13-7-2-1-6-12(13)15-9-14(18-19-15)10-4-3-5-11(8-10)16(20)21/h1-9H,(H,18,19)(H,20,21)
InChIKeySWJZVYXMLUJIFT-UHFFFAOYSA-N
XLogP4.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.73
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]benzoic acid
CID 141357507
3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]benzoic acid
CID 118577360
3-[5-(2,5-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357515
3-[5-(2,6-difluorophenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357516
3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid
CID 135133043
3-(3-chloro-4-phenylphenyl)benzoic acid
CID 68550089
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527
3-(3-phenyl-1H-pyrazol-5-yl)pyridine-2-carboxylic acid
CID 134462707
3-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]benzoic acid
CID 141357520
3-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]benzoic acid
CID 141357487
3-(2-chlorophenyl)benzoate
CID 7021700
6-[3-(2-chlorophenyl)phenyl]pyridine-2-carboxylic acid
CID 11461037

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid (CID 141357492) is 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid is O=C(O)c1cccc(-c2cc(-c3ccccc3Cl)[nH]n2)c1.
What is the InChIKey of 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid?
The InChIKey is SWJZVYXMLUJIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-13-7-2-1-6-12(13)15-9-14(18-19-15)10-4-3-5-11(8-10)16(20)21/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid?
3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid has a molecular weight of 298.73 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 141357492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).