1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H16ClF3N4O2 — CID 46691330

IUPAC1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NC1CC1)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N4O2/c22-13-4-8-16(9-5-13)29-18(21(23,24)25)17(11-26-29)20(31)28-15-3-1-2-12(10-15)19(30)27-14-6-7-14/h1-5,8-11,14H,6-7H2,(H,27,30)(H,28,31)
InChIKeyKMTSZUXYWCCDDY-UHFFFAOYSA-N
MW448.83 g/mol
LogP4.69
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46691330) has the molecular formula C21H16ClF3N4O2 and a molecular weight of 448.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46691330
Molecular FormulaC21H16ClF3N4O2
Molecular Weight448.83 g/mol
Exact Mass448.09
IUPAC Name1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NC1CC1)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1
InChIInChI=1S/C21H16ClF3N4O2/c22-13-4-8-16(9-5-13)29-18(21(23,24)25)17(11-26-29)20(31)28-15-3-1-2-12(10-15)19(30)27-14-6-7-14/h1-5,8-11,14H,6-7H2,(H,27,30)(H,28,31)
InChIKeyKMTSZUXYWCCDDY-UHFFFAOYSA-N
XLogP4.69
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.83
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465797
1-(3-chlorophenyl)-N-[4-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46553625
1-(4-chlorophenyl)-N-[3-(cyclopropylsulfamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 58866198
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
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
1-(4-chlorophenyl)-N-(3-methylsulfinylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91529607
1-(4-chlorophenyl)-N-(3-pyridin-3-ylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91501309
N-(4-chlorophenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 2807979
N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361774

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 46691330) is 1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NC1CC1)c1cccc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is KMTSZUXYWCCDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O2/c22-13-4-8-16(9-5-13)29-18(21(23,24)25)17(11-26-29)20(31)28-15-3-1-2-12(10-15)19(30)27-14-6-7-14/h1-5,8-11,14H,6-7H2,(H,27,30)(H,28,31).
What are the key properties of 1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 448.83 g/mol, XLogP of 4.69, 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-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46691330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).