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

C28H23F3N6O2 — CID 134135515

IUPAC3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C28H23F3N6O2/c1-39-24-13-9-20(10-14-24)26-25(18-37(34-26)23-5-3-2-4-6-23)27(38)32-15-22-17-36(35-33-22)16-19-7-11-21(12-8-19)28(29,30)31/h2-14,17-18H,15-16H2,1H3,(H,32,38)
InChIKeyDTXXPIQGNWVBET-UHFFFAOYSA-N
MW532.53 g/mol
LogP5.14
Rot. Bonds8

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

3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide (PubChem CID 134135515) has the molecular formula C28H23F3N6O2 and a molecular weight of 532.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
PubChem CID134135515
Molecular FormulaC28H23F3N6O2
Molecular Weight532.53 g/mol
Exact Mass532.18
IUPAC Name3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1
InChIInChI=1S/C28H23F3N6O2/c1-39-24-13-9-20(10-14-24)26-25(18-37(34-26)23-5-3-2-4-6-23)27(38)32-15-22-17-36(35-33-22)16-19-7-11-21(12-8-19)28(29,30)31/h2-14,17-18H,15-16H2,1H3,(H,32,38)
InChIKeyDTXXPIQGNWVBET-UHFFFAOYSA-N
XLogP5.14
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide (CID 134135515) is 3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is DTXXPIQGNWVBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N6O2/c1-39-24-13-9-20(10-14-24)26-25(18-37(34-26)23-5-3-2-4-6-23)27(38)32-15-22-17-36(35-33-22)16-19-7-11-21(12-8-19)28(29,30)31/h2-14,17-18H,15-16H2,1H3,(H,32,38).
What are the key properties of 3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide?
3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 532.53 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134135515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).