5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid

C16H10Cl2N2O2 — CID 1477263

IUPAC5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIInChI=1S/C16H10Cl2N2O2/c17-12-7-6-10(8-13(12)18)15-9-14(16(21)22)19-20(15)11-4-2-1-3-5-11/h1-9H,(H,21,22)
InChIKeyCGAOXSZEALULKE-UHFFFAOYSA-N
MW333.17 g/mol
LogP4.54
Rot. Bonds3

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

5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid (PubChem CID 1477263) has the molecular formula C16H10Cl2N2O2 and a molecular weight of 333.17 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid
PubChem CID1477263
Molecular FormulaC16H10Cl2N2O2
Molecular Weight333.17 g/mol
Exact Mass332.01
IUPAC Name5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1
InChIInChI=1S/C16H10Cl2N2O2/c17-12-7-6-10(8-13(12)18)15-9-14(16(21)22)19-20(15)11-4-2-1-3-5-11/h1-9H,(H,21,22)
InChIKeyCGAOXSZEALULKE-UHFFFAOYSA-N
XLogP4.54
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid (CID 1477263) is 5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)c(Cl)c2)n(-c2ccccc2)n1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is CGAOXSZEALULKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2/c17-12-7-6-10(8-13(12)18)15-9-14(16(21)22)19-20(15)11-4-2-1-3-5-11/h1-9H,(H,21,22).
What are the key properties of 5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid?
5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 333.17 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 1477263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).