5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid

C17H11ClF2N2O2 — CID 86300131

IUPAC5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(F)cc2F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF2N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,23,24)
InChIKeyJBNKREJORZFFKK-UHFFFAOYSA-N
MW348.74 g/mol
LogP4.48
Rot. Bonds3

About 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid

5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 86300131) has the molecular formula C17H11ClF2N2O2 and a molecular weight of 348.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID86300131
Molecular FormulaC17H11ClF2N2O2
Molecular Weight348.74 g/mol
Exact Mass348.05
IUPAC Name5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(-c2ccc(F)cc2F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF2N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,23,24)
InChIKeyJBNKREJORZFFKK-UHFFFAOYSA-N
XLogP4.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.74
LogP ≤ 54.48
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-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid (CID 86300131) is 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(-c2ccc(F)cc2F)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is JBNKREJORZFFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N2O2/c1-9-15(17(23)24)21-22(14-7-6-12(19)8-13(14)20)16(9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,23,24).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid?
5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 348.74 g/mol, XLogP of 4.48, 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-(2,4-difluorophenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 86300131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).