1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H18ClF3N4O2 — CID 46669190

IUPAC1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H18ClF3N4O2/c1-12(2)19(30)27-14-5-7-15(8-6-14)28-20(31)17-11-26-29(18(17)21(23,24)25)16-9-3-13(22)4-10-16/h3-12H,1-2H3,(H,27,30)(H,28,31)
InChIKeyOKNHPMOULBKESE-UHFFFAOYSA-N
MW450.85 g/mol
LogP5.39
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46669190) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46669190
Molecular FormulaC21H18ClF3N4O2
Molecular Weight450.85 g/mol
Exact Mass450.11
IUPAC Name1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)C(=O)Nc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1
InChIInChI=1S/C21H18ClF3N4O2/c1-12(2)19(30)27-14-5-7-15(8-6-14)28-20(31)17-11-26-29(18(17)21(23,24)25)16-9-3-13(22)4-10-16/h3-12H,1-2H3,(H,27,30)(H,28,31)
InChIKeyOKNHPMOULBKESE-UHFFFAOYSA-N
XLogP5.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.85
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamate
CID 55804670
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46536598
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
1-(3-chlorophenyl)-N-(4-iodophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46635513
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91135448
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
1-(4-chlorophenyl)-N-pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl chloride;pyridin-4-amine
CID 159972267
1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91529607
1-(4-methylphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 51284928

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46669190) is 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)C(=O)Nc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OKNHPMOULBKESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-12(2)19(30)27-14-5-7-15(8-6-14)28-20(31)17-11-26-29(18(17)21(23,24)25)16-9-3-13(22)4-10-16/h3-12H,1-2H3,(H,27,30)(H,28,31).
What are the key properties of 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46669190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).