1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide

C18H12ClF3N4O2 — CID 55874321

IUPAC1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide
SMILESO=C(CNC(=O)c1cnn(-c2cccc(Cl)c2)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H12ClF3N4O2/c19-11-2-1-3-12(6-11)26-9-10(7-24-26)18(28)23-8-15(27)25-14-5-4-13(20)16(21)17(14)22/h1-7,9H,8H2,(H,23,28)(H,25,27)
InChIKeyFFNPBZFAGWSBML-UHFFFAOYSA-N
MW408.77 g/mol
LogP3.31
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide

1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide (PubChem CID 55874321) has the molecular formula C18H12ClF3N4O2 and a molecular weight of 408.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide
PubChem CID55874321
Molecular FormulaC18H12ClF3N4O2
Molecular Weight408.77 g/mol
Exact Mass408.06
IUPAC Name1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide
SMILESO=C(CNC(=O)c1cnn(-c2cccc(Cl)c2)c1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H12ClF3N4O2/c19-11-2-1-3-12(6-11)26-9-10(7-24-26)18(28)23-8-15(27)25-14-5-4-13(20)16(21)17(14)22/h1-7,9H,8H2,(H,23,28)(H,25,27)
InChIKeyFFNPBZFAGWSBML-UHFFFAOYSA-N
XLogP3.31
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]benzamide
CID 2113466
1-(3-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]pyrazole-4-carboxamide
CID 55974960
N-(5-chloro-2-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 95235133
1-(3-chlorophenyl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 112845235
1-(3-chlorophenyl)-N-[(3S)-3-hydroxybutyl]pyrazole-4-carboxamide
CID 95980723
5-chloro-3-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-phenylpyrazole-4-carboxamide
CID 27812683
N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-1-phenyl-N-propylpyrazole-4-carboxamide
CID 27773162
1-(3-chlorophenyl)-N-(3-methyl-4-pyridinyl)pyrazole-4-carboxamide
CID 98783333
2-[[2-(3-chlorophenoxy)acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 7601440
1-(3-chlorophenyl)-N-(2-ethyl-6-methylphenyl)pyrazole-4-carboxamide
CID 60527227
1-(3-chlorophenyl)-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxamide
CID 55872180
6-amino-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyridine-3-carboxamide
CID 166201937

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide (CID 55874321) is 1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide is O=C(CNC(=O)c1cnn(-c2cccc(Cl)c2)c1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide?
The InChIKey is FFNPBZFAGWSBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2/c19-11-2-1-3-12(6-11)26-9-10(7-24-26)18(28)23-8-15(27)25-14-5-4-13(20)16(21)17(14)22/h1-7,9H,8H2,(H,23,28)(H,25,27).
What are the key properties of 1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide?
1-(3-chlorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide has a molecular weight of 408.77 g/mol, XLogP of 3.31, 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-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55874321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).