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

C27H20ClF3N6O — CID 134135617

IUPAC3-(4-chlorophenyl)-1-phenyl-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-c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClF3N6O/c28-21-12-8-19(9-13-21)25-24(17-37(34-25)23-4-2-1-3-5-23)26(38)32-14-22-16-36(35-33-22)15-18-6-10-20(11-7-18)27(29,30)31/h1-13,16-17H,14-15H2,(H,32,38)
InChIKeyIOZRSHIIIDWRDD-UHFFFAOYSA-N
MW536.95 g/mol
LogP5.78
Rot. Bonds7

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

3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide (PubChem CID 134135617) has the molecular formula C27H20ClF3N6O and a molecular weight of 536.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
PubChem CID134135617
Molecular FormulaC27H20ClF3N6O
Molecular Weight536.95 g/mol
Exact Mass536.13
IUPAC Name3-(4-chlorophenyl)-1-phenyl-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-c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClF3N6O/c28-21-12-8-19(9-13-21)25-24(17-37(34-25)23-4-2-1-3-5-23)26(38)32-14-22-16-36(35-33-22)15-18-6-10-20(11-7-18)27(29,30)31/h1-13,16-17H,14-15H2,(H,32,38)
InChIKeyIOZRSHIIIDWRDD-UHFFFAOYSA-N
XLogP5.78
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.95
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide (CID 134135617) is 3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-1-phenyl-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-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is IOZRSHIIIDWRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N6O/c28-21-12-8-19(9-13-21)25-24(17-37(34-25)23-4-2-1-3-5-23)26(38)32-14-22-16-36(35-33-22)15-18-6-10-20(11-7-18)27(29,30)31/h1-13,16-17H,14-15H2,(H,32,38).
What are the key properties of 3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 536.95 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134135617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).