1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C18H12ClF3N2O2 — CID 3467556

IUPAC1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C18H12ClF3N2O2/c1-10-15(17(25)26)16(11-5-7-12(8-6-11)18(20,21)22)23-24(10)14-4-2-3-13(19)9-14/h2-9H,1H3,(H,25,26)
InChIKeyGFHXFHVJPBESDZ-UHFFFAOYSA-N
MW380.75 g/mol
LogP5.22
Rot. Bonds3

About 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 3467556) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID3467556
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC Name1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(Cl)c1
InChIInChI=1S/C18H12ClF3N2O2/c1-10-15(17(25)26)16(11-5-7-12(8-6-11)18(20,21)22)23-24(10)14-4-2-3-13(19)9-14/h2-9H,1H3,(H,25,26)
InChIKeyGFHXFHVJPBESDZ-UHFFFAOYSA-N
XLogP5.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.75
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 3467556) is 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is Cc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is GFHXFHVJPBESDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c1-10-15(17(25)26)16(11-5-7-12(8-6-11)18(20,21)22)23-24(10)14-4-2-3-13(19)9-14/h2-9H,1H3,(H,25,26).
What are the key properties of 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 380.75 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 3467556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).