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

C23H30N6O3 — CID 118513263

IUPACN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)cc1C
InChIInChI=1S/C23H30N6O3/c1-14-13-18(11-12-19(14)32-5)28-16(3)20(25-26-28)22(30)24-21-15(2)27(4)29(23(21)31)17-9-7-6-8-10-17/h11-13,17H,6-10H2,1-5H3,(H,24,30)
InChIKeySMEJNAIKZQKEDP-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.46
Rot. Bonds5

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

N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 118513263) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID118513263
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)cc1C
InChIInChI=1S/C23H30N6O3/c1-14-13-18(11-12-19(14)32-5)28-16(3)20(25-26-28)22(30)24-21-15(2)27(4)29(23(21)31)17-9-7-6-8-10-17/h11-13,17H,6-10H2,1-5H3,(H,24,30)
InChIKeySMEJNAIKZQKEDP-UHFFFAOYSA-N
XLogP3.46
TPSA95.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.46
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-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide (CID 118513263) is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide is COc1ccc(-n2nnc(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)c2C)cc1C.
What is the InChIKey of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is SMEJNAIKZQKEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-14-13-18(11-12-19(14)32-5)28-16(3)20(25-26-28)22(30)24-21-15(2)27(4)29(23(21)31)17-9-7-6-8-10-17/h11-13,17H,6-10H2,1-5H3,(H,24,30).
What are the key properties of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide?
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(4-methoxy-3-methylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 438.53 g/mol, XLogP of 3.46, 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-3-methylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).