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

C22H14ClF3N4O3 — CID 46536598

IUPAC1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C22H14ClF3N4O3/c23-13-3-9-16(10-4-13)30-19(22(24,25)26)17(12-27-30)20(31)28-14-5-7-15(8-6-14)29-21(32)18-2-1-11-33-18/h1-12H,(H,28,31)(H,29,32)
InChIKeyCJKMZCBUKNISAT-UHFFFAOYSA-N
MW474.83 g/mol
LogP5.64
Rot. Bonds5

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

1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46536598) has the molecular formula C22H14ClF3N4O3 and a molecular weight of 474.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46536598
Molecular FormulaC22H14ClF3N4O3
Molecular Weight474.83 g/mol
Exact Mass474.07
IUPAC Name1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1)c1ccco1
InChIInChI=1S/C22H14ClF3N4O3/c23-13-3-9-16(10-4-13)30-19(22(24,25)26)17(12-27-30)20(31)28-14-5-7-15(8-6-14)29-21(32)18-2-1-11-33-18/h1-12H,(H,28,31)(H,29,32)
InChIKeyCJKMZCBUKNISAT-UHFFFAOYSA-N
XLogP5.64
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.83
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
methyl N-[4-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]carbamate
CID 55804670
1-(4-chlorophenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46669190
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
N-[3-(carbamoylamino)phenyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91135448
[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid
CID 58866199
N-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(trifluoromethyl)pyrazol-1-yl]phenyl]furan-2-carboxamide
CID 162663991
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46536598) is 1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1ccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)cc1)c1ccco1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is CJKMZCBUKNISAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O3/c23-13-3-9-16(10-4-13)30-19(22(24,25)26)17(12-27-30)20(31)28-14-5-7-15(8-6-14)29-21(32)18-2-1-11-33-18/h1-12H,(H,28,31)(H,29,32).
What are the key properties of 1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 474.83 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-(furan-2-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46536598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).