1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide

C28H35Cl2N3O3 — CID 118392324

IUPAC1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide
SMILESCC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3Cl)CC3(C)CCC3)c2C)CC1
InChIInChI=1S/C28H35Cl2N3O3/c1-18-21(15-31-33(18)20-9-13-28(4,14-10-20)19(2)34)26(36)32(17-27(3)11-6-12-27)16-24(35)25-22(29)7-5-8-23(25)30/h5,7-8,15,20H,6,9-14,16-17H2,1-4H3
InChIKeyLSKWUULBLOFXQO-UHFFFAOYSA-N
MW532.51 g/mol
LogP6.72
Rot. Bonds8

About 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide

1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide (PubChem CID 118392324) has the molecular formula C28H35Cl2N3O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide
PubChem CID118392324
Molecular FormulaC28H35Cl2N3O3
Molecular Weight532.51 g/mol
Exact Mass531.21
IUPAC Name1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide
SMILESCC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3Cl)CC3(C)CCC3)c2C)CC1
InChIInChI=1S/C28H35Cl2N3O3/c1-18-21(15-31-33(18)20-9-13-28(4,14-10-20)19(2)34)26(36)32(17-27(3)11-6-12-27)16-24(35)25-22(29)7-5-8-23(25)30/h5,7-8,15,20H,6,9-14,16-17H2,1-4H3
InChIKeyLSKWUULBLOFXQO-UHFFFAOYSA-N
XLogP6.72
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(spiro[2.5]octan-6-ylmethyl)carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118392307
1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-N-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-methylpyrazole-4-carboxamide;4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-methylpyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 160533082
4-[5-chloro-4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-(2,2-dimethylpropyl)carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383545
4-[4-[[2-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-[(4,4-dimethylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383421
4-[4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[[1-(trifluoromethyl)cyclobutyl]methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383073
4-[4-[[2-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylpent-2-ynyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383639
1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
CID 118392243
4-[5-chloro-4-[[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-[(4-methyl-7-oxabicyclo[2.2.1]heptan-1-yl)methyl]carbamoyl]pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383022
4-[4-[[2-(2-amino-6-chlorophenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-5-methylpyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118392246
4-[4-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-[(1-fluorocyclopentyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383031
4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383821
benzyl 1-(4-acetyl-4-methylcyclohexyl)-5-methylpyrazole-4-carboxylate
CID 118392135

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide (CID 118392324) is 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide is CC(=O)C1(C)CCC(n2ncc(C(=O)N(CC(=O)c3c(Cl)cccc3Cl)CC3(C)CCC3)c2C)CC1.
What is the InChIKey of 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide?
The InChIKey is LSKWUULBLOFXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35Cl2N3O3/c1-18-21(15-31-33(18)20-9-13-28(4,14-10-20)19(2)34)26(36)32(17-27(3)11-6-12-27)16-24(35)25-22(29)7-5-8-23(25)30/h5,7-8,15,20H,6,9-14,16-17H2,1-4H3.
What are the key properties of 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide?
1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide has a molecular weight of 532.51 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118392324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).