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

C22H28N6O3 — CID 118513278

IUPACN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)cc1
InChIInChI=1S/C22H28N6O3/c1-14-20(22(30)28(26(14)3)17-8-6-5-7-9-17)23-21(29)19-15(2)27(25-24-19)16-10-12-18(31-4)13-11-16/h10-13,17H,5-9H2,1-4H3,(H,23,29)
InChIKeyGPKSXWTVPBSUBX-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.15
Rot. Bonds5

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

N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 118513278) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID118513278
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)cc1
InChIInChI=1S/C22H28N6O3/c1-14-20(22(30)28(26(14)3)17-8-6-5-7-9-17)23-21(29)19-15(2)27(25-24-19)16-10-12-18(31-4)13-11-16/h10-13,17H,5-9H2,1-4H3,(H,23,29)
InChIKeyGPKSXWTVPBSUBX-UHFFFAOYSA-N
XLogP3.15
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 118513278) is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)cc1.
What is the InChIKey of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is GPKSXWTVPBSUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-14-20(22(30)28(26(14)3)17-8-6-5-7-9-17)23-21(29)19-15(2)27(25-24-19)16-10-12-18(31-4)13-11-16/h10-13,17H,5-9H2,1-4H3,(H,23,29).
What are the key properties of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 424.51 g/mol, XLogP of 3.15, 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-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).