1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide

C19H14ClF3N4O2 — CID 112845235

IUPAC1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C19H14ClF3N4O2/c20-14-2-1-3-16(8-14)27-10-13(9-25-27)18(29)26-15-6-4-12(5-7-15)17(28)24-11-19(21,22)23/h1-10H,11H2,(H,24,28)(H,26,29)
InChIKeyDXETZYRTOVOJKC-UHFFFAOYSA-N
MW422.79 g/mol
LogP4.07
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide (PubChem CID 112845235) has the molecular formula C19H14ClF3N4O2 and a molecular weight of 422.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide
PubChem CID112845235
Molecular FormulaC19H14ClF3N4O2
Molecular Weight422.79 g/mol
Exact Mass422.08
IUPAC Name1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide
SMILESO=C(NCC(F)(F)F)c1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C19H14ClF3N4O2/c20-14-2-1-3-16(8-14)27-10-13(9-25-27)18(29)26-15-6-4-12(5-7-15)17(28)24-11-19(21,22)23/h1-10H,11H2,(H,24,28)(H,26,29)
InChIKeyDXETZYRTOVOJKC-UHFFFAOYSA-N
XLogP4.07
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide (CID 112845235) is 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide is O=C(NCC(F)(F)F)c1ccc(NC(=O)c2cnn(-c3cccc(Cl)c3)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is DXETZYRTOVOJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N4O2/c20-14-2-1-3-16(8-14)27-10-13(9-25-27)18(29)26-15-6-4-12(5-7-15)17(28)24-11-19(21,22)23/h1-10H,11H2,(H,24,28)(H,26,29).
What are the key properties of 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 422.79 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 112845235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).