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

C19H14ClF3N2O2 — CID 3405804

IUPAC1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF3N2O2/c1-2-15-16(18(26)27)17(11-3-5-12(6-4-11)19(21,22)23)24-25(15)14-9-7-13(20)8-10-14/h3-10H,2H2,1H3,(H,26,27)
InChIKeySHCPYKHNHJMFCE-UHFFFAOYSA-N
MW394.78 g/mol
LogP5.47
Rot. Bonds4

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

1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 3405804) has the molecular formula C19H14ClF3N2O2 and a molecular weight of 394.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID3405804
Molecular FormulaC19H14ClF3N2O2
Molecular Weight394.78 g/mol
Exact Mass394.07
IUPAC Name1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClF3N2O2/c1-2-15-16(18(26)27)17(11-3-5-12(6-4-11)19(21,22)23)24-25(15)14-9-7-13(20)8-10-14/h3-10H,2H2,1H3,(H,26,27)
InChIKeySHCPYKHNHJMFCE-UHFFFAOYSA-N
XLogP5.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.78
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 3405804) is 1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is SHCPYKHNHJMFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O2/c1-2-15-16(18(26)27)17(11-3-5-12(6-4-11)19(21,22)23)24-25(15)14-9-7-13(20)8-10-14/h3-10H,2H2,1H3,(H,26,27).
What are the key properties of 1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 394.78 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-ethyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 3405804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).