1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide

C22H27ClN6O3 — CID 118513266

IUPAC1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(Cl)c1
InChIInChI=1S/C22H27ClN6O3/c1-13-20(22(31)29(27(13)3)15-8-6-5-7-9-15)24-21(30)19-14(2)28(26-25-19)18-11-10-16(32-4)12-17(18)23/h10-12,15H,5-9H2,1-4H3,(H,24,30)
InChIKeyFODUFECSLYLXJO-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.80
Rot. Bonds5

About 1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide

1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide (PubChem CID 118513266) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide
PubChem CID118513266
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC Name1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(Cl)c1
InChIInChI=1S/C22H27ClN6O3/c1-13-20(22(31)29(27(13)3)15-8-6-5-7-9-15)24-21(30)19-14(2)28(26-25-19)18-11-10-16(32-4)12-17(18)23/h10-12,15H,5-9H2,1-4H3,(H,24,30)
InChIKeyFODUFECSLYLXJO-UHFFFAOYSA-N
XLogP3.80
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide (CID 118513266) is 1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide is COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is FODUFECSLYLXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-13-20(22(31)29(27(13)3)15-8-6-5-7-9-15)24-21(30)19-14(2)28(26-25-19)18-11-10-16(32-4)12-17(18)23/h10-12,15H,5-9H2,1-4H3,(H,24,30).
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
1-(2-chloro-4-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 3.80, 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-methoxyphenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).