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

C23H14ClF3N2O2 — CID 3821841

IUPAC1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(C(F)(F)F)cc2)nn(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIInChI=1S/C23H14ClF3N2O2/c24-17-10-12-18(13-11-17)29-21(15-4-2-1-3-5-15)19(22(30)31)20(28-29)14-6-8-16(9-7-14)23(25,26)27/h1-13H,(H,30,31)
InChIKeyYJERJQNPMYORJH-UHFFFAOYSA-N
MW442.82 g/mol
LogP6.58
Rot. Bonds4

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

1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 3821841) has the molecular formula C23H14ClF3N2O2 and a molecular weight of 442.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID3821841
Molecular FormulaC23H14ClF3N2O2
Molecular Weight442.82 g/mol
Exact Mass442.07
IUPAC Name1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(C(F)(F)F)cc2)nn(-c2ccc(Cl)cc2)c1-c1ccccc1
InChIInChI=1S/C23H14ClF3N2O2/c24-17-10-12-18(13-11-17)29-21(15-4-2-1-3-5-15)19(22(30)31)20(28-29)14-6-8-16(9-7-14)23(25,26)27/h1-13H,(H,30,31)
InChIKeyYJERJQNPMYORJH-UHFFFAOYSA-N
XLogP6.58
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.82
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 4988708
1,3-bis(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3816890
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
1-(4-methylphenyl)-5-phenyl-3-pyridin-4-ylpyrazole-4-carboxylic acid
CID 3831748
1-(4-fluorophenyl)-5-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3672642
1-(3,4-dimethylphenyl)-3-(4-methylphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3859853
5-chloro-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 175213535
3-(4-cyanophenyl)-1-(4-methoxyphenyl)-5-phenylpyrazole-4-carboxylic acid
CID 3849112
1-[3,5-bis(4-chlorophenyl)-1-(4-methylsulfonylphenyl)pyrazol-4-yl]ethanone
CID 54443701
3-phenyl-1-[4-(trifluoromethyl)phenyl]indazole
CID 102441291
(4-methylphenyl)-(1,3,5-triphenylpyrazol-4-yl)methanone
CID 15197844
4-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]benzoic acid
CID 16772339

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 3821841) is 1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is O=C(O)c1c(-c2ccc(C(F)(F)F)cc2)nn(-c2ccc(Cl)cc2)c1-c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is YJERJQNPMYORJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N2O2/c24-17-10-12-18(13-11-17)29-21(15-4-2-1-3-5-15)19(22(30)31)20(28-29)14-6-8-16(9-7-14)23(25,26)27/h1-13H,(H,30,31).
What are the key properties of 1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
1-(4-chlorophenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 442.82 g/mol, XLogP of 6.58, 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-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 3821841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).