N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide

C18H12ClF3N4O2 — CID 122190842

IUPACN-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)F
InChIInChI=1S/C18H12ClF3N4O2/c19-11-6-8-12(9-7-11)24-16(27)14-10-23-26(13-4-2-1-3-5-13)15(14)25-17(28)18(20,21)22/h1-10H,(H,24,27)(H,25,28)
InChIKeyBBCDVVKDWMPIDJ-UHFFFAOYSA-N
MW408.77 g/mol
LogP4.28
Rot. Bonds4

About N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide

N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide (PubChem CID 122190842) has the molecular formula C18H12ClF3N4O2 and a molecular weight of 408.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide
PubChem CID122190842
Molecular FormulaC18H12ClF3N4O2
Molecular Weight408.77 g/mol
Exact Mass408.06
IUPAC NameN-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)F
InChIInChI=1S/C18H12ClF3N4O2/c19-11-6-8-12(9-7-11)24-16(27)14-10-23-26(13-4-2-1-3-5-13)15(14)25-17(28)18(20,21)22/h1-10H,(H,24,27)(H,25,28)
InChIKeyBBCDVVKDWMPIDJ-UHFFFAOYSA-N
XLogP4.28
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide (CID 122190842) is N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cnn(-c2ccccc2)c1NC(=O)C(F)(F)F.
What is the InChIKey of N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide?
The InChIKey is BBCDVVKDWMPIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O2/c19-11-6-8-12(9-7-11)24-16(27)14-10-23-26(13-4-2-1-3-5-13)15(14)25-17(28)18(20,21)22/h1-10H,(H,24,27)(H,25,28).
What are the key properties of N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide?
N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide has a molecular weight of 408.77 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-phenyl-5-[(2,2,2-trifluoroacetyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 122190842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).