N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide

C23H29F3N4O3 — CID 118511022

IUPACN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H29F3N4O3/c1-13-18(28-33-20(13)15-9-11-16(12-10-15)23(24,25)26)21(31)27-19-14(2)29(3)30(22(19)32)17-7-5-4-6-8-17/h9,16-17H,4-8,10-12H2,1-3H3,(H,27,31)
InChIKeyYXZPZTVDFWSOCT-UHFFFAOYSA-N
MW466.50 g/mol
LogP5.29
Rot. Bonds4

About N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide

N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide (PubChem CID 118511022) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide
PubChem CID118511022
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC NameN-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide
SMILESCc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H29F3N4O3/c1-13-18(28-33-20(13)15-9-11-16(12-10-15)23(24,25)26)21(31)27-19-14(2)29(3)30(22(19)32)17-7-5-4-6-8-17/h9,16-17H,4-8,10-12H2,1-3H3,(H,27,31)
InChIKeyYXZPZTVDFWSOCT-UHFFFAOYSA-N
XLogP5.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-formyl-4-methyl-1,2-oxazole-3-carboxamide
CID 118511079
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(4-cyclopropyl-2-fluorophenyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118514746
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-5-(3,3-dimethylbutyl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511049
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-(6-methyl-3,6-dihydro-2H-pyran-2-yl)-1,2-oxazole-3-carboxamide
CID 118511167
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[(2S,6S)-6-methyl-3,6-dihydro-2H-pyran-2-yl]-1,2-oxazole-3-carboxamide
CID 118511165
5-[(2R,6S)-6-tert-butyloxan-2-yl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511065
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-cyclopropyl-5-[4-methoxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 118514696
5-(4-bromo-5-methyloxan-2-yl)-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511028
4-chloro-5-[2-chloro-4-(difluoromethoxy)phenyl]-N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-1,2-oxazole-3-carboxamide
CID 118514737
5-[(2R,4R,6S)-6-tert-butyl-4-methoxyoxan-2-yl]-N-(1-cyclobutyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-1,2-oxazole-3-carboxamide
CID 118511178
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-2-(furan-3-yl)acetamide
CID 126833967
N-[(4-tert-butylcyclohexen-1-yl)-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 156631746

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 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) is N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide is Cc1c(C(=O)Nc2c(C)n(C)n(C3CCCCC3)c2=O)noc1C1=CCC(C(F)(F)F)CC1.
What is the InChIKey of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is YXZPZTVDFWSOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-13-18(28-33-20(13)15-9-11-16(12-10-15)23(24,25)26)21(31)27-19-14(2)29(3)30(22(19)32)17-7-5-4-6-8-17/h9,16-17H,4-8,10-12H2,1-3H3,(H,27,31).
What are the key properties of N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide?
N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexyl-2,3-dimethyl-5-oxopyrazol-4-yl)-4-methyl-5-[4-(trifluoromethyl)cyclohexen-1-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 118511022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).