4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid

C16H11ClN2O3 — CID 44512684

IUPAC4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c(=O)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClN2O3/c17-12-5-1-10(2-6-12)14-9-15(20)18-19(14)13-7-3-11(4-8-13)16(21)22/h1-9H,(H,18,20)(H,21,22)
InChIKeyYCIWJZGTDBZBEI-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.18
Rot. Bonds3

About 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid

4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 44512684) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID44512684
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2[nH]c(=O)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H11ClN2O3/c17-12-5-1-10(2-6-12)14-9-15(20)18-19(14)13-7-3-11(4-8-13)16(21)22/h1-9H,(H,18,20)(H,21,22)
InChIKeyYCIWJZGTDBZBEI-UHFFFAOYSA-N
XLogP3.18
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid (CID 44512684) is 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid is O=C(O)c1ccc(-n2[nH]c(=O)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is YCIWJZGTDBZBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O3/c17-12-5-1-10(2-6-12)14-9-15(20)18-19(14)13-7-3-11(4-8-13)16(21)22/h1-9H,(H,18,20)(H,21,22).
What are the key properties of 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid?
4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 314.73 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 44512684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).