1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide

C27H21F3N6O — CID 134134012

IUPAC1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H21F3N6O/c28-27(29,30)21-13-11-19(12-14-21)16-35-17-22(32-34-35)15-31-26(37)24-18-36(23-9-5-2-6-10-23)33-25(24)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2,(H,31,37)
InChIKeyKWCQOAADLZJJJZ-UHFFFAOYSA-N
MW502.50 g/mol
LogP5.13
Rot. Bonds7

About 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide

1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide (PubChem CID 134134012) has the molecular formula C27H21F3N6O and a molecular weight of 502.50 g/mol. Its IUPAC name is 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
PubChem CID134134012
Molecular FormulaC27H21F3N6O
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Name1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C27H21F3N6O/c28-27(29,30)21-13-11-19(12-14-21)16-35-17-22(32-34-35)15-31-26(37)24-18-36(23-9-5-2-6-10-23)33-25(24)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2,(H,31,37)
InChIKeyKWCQOAADLZJJJZ-UHFFFAOYSA-N
XLogP5.13
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-diphenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19281381
N-benzyl-3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxamide
CID 1356321
N-[2-(4-chlorophenyl)ethyl]-1,3-diphenylpyrazole-4-carboxamide
CID 18205042
N-benzyl-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 1340356
1,3-diphenyl-N-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 19281225
N-(1-benzyl-1,2,4-triazol-3-yl)-1,3-diphenylpyrazole-4-carboxamide
CID 19281399
N-[[4-(aminomethyl)phenyl]methyl]-1-benzyl-3-phenylpyrazole-4-carboxamide
CID 90280333
4-diphenylphosphanyl-N-[[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]benzamide
CID 58481677
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281272
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281350
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(4-ethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 60516734
1-benzyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]triazole-4-carboxamide
CID 24633183

Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide (CID 134134012) is 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide is O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is KWCQOAADLZJJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O/c28-27(29,30)21-13-11-19(12-14-21)16-35-17-22(32-34-35)15-31-26(37)24-18-36(23-9-5-2-6-10-23)33-25(24)20-7-3-1-4-8-20/h1-14,17-18H,15-16H2,(H,31,37).
What are the key properties of 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 502.50 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134134012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).