3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid

C16H11ClN2O2 — CID 135133043

IUPAC3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1-c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H11ClN2O2/c17-12-8-4-7-11(16(20)21)15(12)14-9-13(18-19-14)10-5-2-1-3-6-10/h1-9H,(H,18,19)(H,20,21)
InChIKeyHBTCPZQODKMXHW-UHFFFAOYSA-N
MW298.73 g/mol
LogP4.10
Rot. Bonds3

About 3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid

3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid (PubChem CID 135133043) has the molecular formula C16H11ClN2O2 and a molecular weight of 298.73 g/mol. Its IUPAC name is 3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid
PubChem CID135133043
Molecular FormulaC16H11ClN2O2
Molecular Weight298.73 g/mol
Exact Mass298.05
IUPAC Name3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid
SMILESO=C(O)c1cccc(Cl)c1-c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C16H11ClN2O2/c17-12-8-4-7-11(16(20)21)15(12)14-9-13(18-19-14)10-5-2-1-3-6-10/h1-9H,(H,18,19)(H,20,21)
InChIKeyHBTCPZQODKMXHW-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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid?
The IUPAC name of 3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid (CID 135133043) is 3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid.
What is the SMILES notation for 3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid?
The canonical SMILES for 3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid is O=C(O)c1cccc(Cl)c1-c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of 3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid?
The InChIKey is HBTCPZQODKMXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O2/c17-12-8-4-7-11(16(20)21)15(12)14-9-13(18-19-14)10-5-2-1-3-6-10/h1-9H,(H,18,19)(H,20,21).
What are the key properties of 3-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid?
3-chloro-2-(3-phenyl-1H-pyrazol-5-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-chloro-2-(3-phenyl-1H-pyrazol-5-yl)benzoic acid is sourced from PubChem (CID 135133043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).