5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide

C26H38N4O3 — CID 118511146

IUPAC5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C26H38N4O3/c1-16-21(28-33-23(16)18-12-14-19(15-13-18)26(3,4)5)24(31)27-22-17(2)29(6)30(25(22)32)20-10-8-7-9-11-20/h12,19-20H,7-11,13-15H2,1-6H3,(H,27,31)
InChIKeyMCYUJNYQLSFVON-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.78
Rot. Bonds4

About 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide

5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (PubChem CID 118511146) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
PubChem CID118511146
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Name5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C26H38N4O3/c1-16-21(28-33-23(16)18-12-14-19(15-13-18)26(3,4)5)24(31)27-22-17(2)29(6)30(25(22)32)20-10-8-7-9-11-20/h12,19-20H,7-11,13-15H2,1-6H3,(H,27,31)
InChIKeyMCYUJNYQLSFVON-UHFFFAOYSA-N
XLogP5.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-(4,4-dimethylcyclohex-1-en-1-yl)-4-methylisoxazole-3-carboxamide
CID 92131115
N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-(4-isopropylcyclohex-1-en-1-yl)-4-methylisoxazole-3-carboxamide
CID 118511061
N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-(4,4-dimethylcyclohexyl)-4-methyl isoxazole-3-carboxamide
CID 118511102
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4-ethylcyclohexen-1-yl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511131
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide
CID 118511022
N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-(3,3-dimethylbutyl)-4-methylisoxazole-3-carboxamide
CID 118511049
N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-4-methyl-5-(2-oxaspiro[4.5]dec-7-en-8-yl)isoxazole-3-carboxamide
CID 118511075
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-(4-methylcyclohexen-1-yl)-1,2-oxazole-3-carboxamide
CID 118511085
5-Cyclohexyl-N-(2-cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-4-methylisoxazole-3-carboxamide
CID 118511086
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-(1-oxaspiro[4.5]dec-7-en-8-yl)-1,2-oxazole-3-carboxamide
CID 118511089
N-(2-Cyclohexyl-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)-5-(4-isopropoxycyclohex-1-en-1-yl)-4-methylisoxazole-3-carboxamide
CID 118511096
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(6,6-dimethylcyclohexen-1-yl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511111

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide (CID 118511146) is 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is MCYUJNYQLSFVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-16-21(28-33-23(16)18-12-14-19(15-13-18)26(3,4)5)24(31)27-22-17(2)29(6)30(25(22)32)20-10-8-7-9-11-20/h12,19-20H,7-11,13-15H2,1-6H3,(H,27,31).
What are the key properties of 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide?
5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylcyclohexen-1-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118511146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).