5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

C16H9Cl3N2O2 — CID 1477239

IUPAC5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)15-8-14(16(22)23)20-21(15)11-5-6-12(18)13(19)7-11/h1-8H,(H,22,23)
InChIKeyRABRBKKFNGMOGY-UHFFFAOYSA-N
MW367.62 g/mol
LogP5.20
Rot. Bonds3

About 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 1477239) has the molecular formula C16H9Cl3N2O2 and a molecular weight of 367.62 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID1477239
Molecular FormulaC16H9Cl3N2O2
Molecular Weight367.62 g/mol
Exact Mass365.97
IUPAC Name5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)15-8-14(16(22)23)20-21(15)11-5-6-12(18)13(19)7-11/h1-8H,(H,22,23)
InChIKeyRABRBKKFNGMOGY-UHFFFAOYSA-N
XLogP5.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.62
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 1477239) is 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is RABRBKKFNGMOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl3N2O2/c17-10-3-1-9(2-4-10)15-8-14(16(22)23)20-21(15)11-5-6-12(18)13(19)7-11/h1-8H,(H,22,23).
What are the key properties of 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 367.62 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 1477239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).