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

C21H24Cl2N6O2 — CID 118513302

IUPACN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2N6O2/c1-12-19(21(31)29(27(12)3)15-7-5-4-6-8-15)24-20(30)18-13(2)28(26-25-18)17-10-9-14(22)11-16(17)23/h9-11,15H,4-8H2,1-3H3,(H,24,30)
InChIKeyLVMFPVUIWOOJNY-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.45
Rot. Bonds4

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

N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 118513302) has the molecular formula C21H24Cl2N6O2 and a molecular weight of 463.37 g/mol. Its IUPAC name is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID118513302
Molecular FormulaC21H24Cl2N6O2
Molecular Weight463.37 g/mol
Exact Mass462.13
IUPAC NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl2N6O2/c1-12-19(21(31)29(27(12)3)15-7-5-4-6-8-15)24-20(30)18-13(2)28(26-25-18)17-10-9-14(22)11-16(17)23/h9-11,15H,4-8H2,1-3H3,(H,24,30)
InChIKeyLVMFPVUIWOOJNY-UHFFFAOYSA-N
XLogP4.45
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide (CID 118513302) is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)nnn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is LVMFPVUIWOOJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O2/c1-12-19(21(31)29(27(12)3)15-7-5-4-6-8-15)24-20(30)18-13(2)28(26-25-18)17-10-9-14(22)11-16(17)23/h9-11,15H,4-8H2,1-3H3,(H,24,30).
What are the key properties of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide?
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 463.37 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1-(2,4-dichlorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).