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

C21H25ClN6O2 — CID 118513299

IUPAC1-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C21H25ClN6O2/c1-13-19(21(30)28(26(13)3)17-7-5-4-6-8-17)23-20(29)18-14(2)27(25-24-18)16-11-9-15(22)10-12-16/h9-12,17H,4-8H2,1-3H3,(H,23,29)
InChIKeyKSOXQHSQZWSLIA-UHFFFAOYSA-N
MW428.92 g/mol
LogP3.80
Rot. Bonds4

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

1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide (PubChem CID 118513299) has the molecular formula C21H25ClN6O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide
PubChem CID118513299
Molecular FormulaC21H25ClN6O2
Molecular Weight428.92 g/mol
Exact Mass428.17
IUPAC Name1-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C21H25ClN6O2/c1-13-19(21(30)28(26(13)3)17-7-5-4-6-8-17)23-20(29)18-14(2)27(25-24-18)16-11-9-15(22)10-12-16/h9-12,17H,4-8H2,1-3H3,(H,23,29)
InChIKeyKSOXQHSQZWSLIA-UHFFFAOYSA-N
XLogP3.80
TPSA86.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide (CID 118513299) is 1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-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(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
The InChIKey is KSOXQHSQZWSLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2/c1-13-19(21(30)28(26(13)3)17-7-5-4-6-8-17)23-20(29)18-14(2)27(25-24-18)16-11-9-15(22)10-12-16/h9-12,17H,4-8H2,1-3H3,(H,23,29).
What are the key properties of 1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide?
1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide has a molecular weight of 428.92 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 118513299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).