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

C22H24ClF3N6O3 — CID 118513279

IUPAC1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C22H24ClF3N6O3/c1-12-19(21(34)32(30(12)3)14-7-5-4-6-8-14)27-20(33)18-13(2)31(29-28-18)17-10-9-15(11-16(17)23)35-22(24,25)26/h9-11,14H,4-8H2,1-3H3,(H,27,33)
InChIKeyWXVDTPRGJZKZPF-UHFFFAOYSA-N
MW512.92 g/mol
LogP4.69
Rot. Bonds5

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

1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide (PubChem CID 118513279) has the molecular formula C22H24ClF3N6O3 and a molecular weight of 512.92 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide
PubChem CID118513279
Molecular FormulaC22H24ClF3N6O3
Molecular Weight512.92 g/mol
Exact Mass512.16
IUPAC Name1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C22H24ClF3N6O3/c1-12-19(21(34)32(30(12)3)14-7-5-4-6-8-14)27-20(33)18-13(2)31(29-28-18)17-10-9-15(11-16(17)23)35-22(24,25)26/h9-11,14H,4-8H2,1-3H3,(H,27,33)
InChIKeyWXVDTPRGJZKZPF-UHFFFAOYSA-N
XLogP4.69
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.92
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-Chloro-4-methoxyphenyl)-N-(2-cyclohexyl-1,5-di methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-methyl-1H-1,2,3-tri azole-4-carboxamide
CID 118513266
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 118513288
1-(3-chloro-4-fluorophenyl)-N-(4-ethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 16017179
[4-(2-Chlorophenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 70690087
1-(2-Chloro-4-(trifluoromethoxy)phenyl)-N-(2-(2-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 118513277
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
N-cyclopentyl-1-(4-methoxyphenyl)-5-propyl-1H-1,2,3-triazole-4-carboxamide
CID 17015496
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-1-(4-methoxyphenyl)triazole-4-carboxamide
CID 45482211
1-(3-chlorophenyl)-N-(4-(trifluoromethoxy)phenyl)-1H-1,2,3-triazole-4-carboxamide
CID 71802780
N-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 6493767
1-(3-chloro-4-methoxyphenyl)-5-methyl-N-propyl-1H-1,2,3-triazole-4-carboxamide
CID 17015184
N-(3-chloro-4-methoxyphenyl)-1-(2-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide
CID 2150279

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide (CID 118513279) is 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is WXVDTPRGJZKZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N6O3/c1-12-19(21(34)32(30(12)3)14-7-5-4-6-8-14)27-20(33)18-13(2)31(29-28-18)17-10-9-15(11-16(17)23)35-22(24,25)26/h9-11,14H,4-8H2,1-3H3,(H,27,33).
What are the key properties of 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 512.92 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).