N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide

C23H27F3N6O3 — CID 118513288

IUPACN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N6O3/c1-13-20(22(34)32(30(13)3)15-8-6-5-7-9-15)27-21(33)19-14(2)31(29-28-19)18-11-10-16(35-4)12-17(18)23(24,25)26/h10-12,15H,5-9H2,1-4H3,(H,27,33)
InChIKeyNGQWUQYESZDKHI-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.17
Rot. Bonds5

About N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide

N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 118513288) has the molecular formula C23H27F3N6O3 and a molecular weight of 492.50 g/mol. Its IUPAC name is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID118513288
Molecular FormulaC23H27F3N6O3
Molecular Weight492.50 g/mol
Exact Mass492.21
IUPAC NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N6O3/c1-13-20(22(34)32(30(13)3)15-8-6-5-7-9-15)27-21(33)19-14(2)31(29-28-19)18-11-10-16(35-4)12-17(18)23(24,25)26/h10-12,15H,5-9H2,1-4H3,(H,27,33)
InChIKeyNGQWUQYESZDKHI-UHFFFAOYSA-N
XLogP4.17
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-{2-[(dimethylamino)methyl]phenyl}piperidin-4-yl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23648157
N-(2,6-dimethylphenyl)-1-(2-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 16649224
N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-8-(trifluoro methoxy)-5,6-dihydro-4H-benzo[f][1,2,3]triazolo[1,5-a]azepine-3-carboxamide
CID 92131116
1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide
CID 118513279
5-amino-N-[(3-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 4081975
N-(2-ethoxy-6-methylphenyl)-1-(2-ethoxyphenyl)-5-methyltriazole-4-carboxamide
CID 127046482
N-(2-ethoxy-6-methylphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 127046483
N-(2-ethoxy-6-methylphenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 127046485
N-(2-ethoxy-6-methylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 127048076
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide
CID 118513263
N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 118513278
US9926282, Example 401
CID 145995493

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide (CID 118513288) is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide is COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(C(F)(F)F)c1.
What is the InChIKey of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is NGQWUQYESZDKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O3/c1-13-20(22(34)32(30(13)3)15-8-6-5-7-9-15)27-21(33)19-14(2)31(29-28-19)18-11-10-16(35-4)12-17(18)23(24,25)26/h10-12,15H,5-9H2,1-4H3,(H,27,33).
What are the key properties of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide?
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).