2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone

C14H18ClF3N2O — CID 105128124

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H18ClF3N2O/c1-8-11(13(15)20(2)19-8)7-12(21)9-4-3-5-10(6-9)14(16,17)18/h9-10H,3-7H2,1-2H3
InChIKeyLWJXSUGRDRNVRR-UHFFFAOYSA-N
MW322.76 g/mol
LogP3.86
Rot. Bonds3

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone

2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 105128124) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID105128124
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C14H18ClF3N2O/c1-8-11(13(15)20(2)19-8)7-12(21)9-4-3-5-10(6-9)14(16,17)18/h9-10H,3-7H2,1-2H3
InChIKeyLWJXSUGRDRNVRR-UHFFFAOYSA-N
XLogP3.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methyltetrazol-5-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 107063318
1-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105107419
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 116580783
3-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592989
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105110799
(1-methylpyrazol-3-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 103133856
1-(4-aminooxolan-3-yl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 116587484
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-3-hydroxy-4,4-dimethylpentan-2-one
CID 103456367
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-morpholin-2-ylethanone
CID 116561672
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 54920320
1-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-(cyclopropylamino)butan-2-one
CID 116559311
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
CID 116749459

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone (CID 105128124) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone is Cc1nn(C)c(Cl)c1CC(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is LWJXSUGRDRNVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3N2O/c1-8-11(13(15)20(2)19-8)7-12(21)9-4-3-5-10(6-9)14(16,17)18/h9-10H,3-7H2,1-2H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 322.76 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 105128124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).