2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone

C16H25BrN2O — CID 107187107

IUPAC2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2CCCCC2(C)C)c1Br
InChIInChI=1S/C16H25BrN2O/c1-5-12-15(17)13(19(4)18-12)10-14(20)11-8-6-7-9-16(11,2)3/h11H,5-10H2,1-4H3
InChIKeyGPQWEMFFDONWNT-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.07
Rot. Bonds4

About 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone (PubChem CID 107187107) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
PubChem CID107187107
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2CCCCC2(C)C)c1Br
InChIInChI=1S/C16H25BrN2O/c1-5-12-15(17)13(19(4)18-12)10-14(20)11-8-6-7-9-16(11,2)3/h11H,5-10H2,1-4H3
InChIKeyGPQWEMFFDONWNT-UHFFFAOYSA-N
XLogP4.07
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclopentyl)ethanone
CID 107187109
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107187134
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone
CID 103450367
1-[2-(aminomethyl)cyclopentyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116584424
1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116602224
1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116580904
1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-[4-(ethylamino)oxolan-3-yl]ethanone
CID 116588170
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
CID 116555735
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone (CID 107187107) is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone is CCc1nn(C)c(CC(=O)C2CCCCC2(C)C)c1Br.
What is the InChIKey of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone?
The InChIKey is GPQWEMFFDONWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-5-12-15(17)13(19(4)18-12)10-14(20)11-8-6-7-9-16(11,2)3/h11H,5-10H2,1-4H3.
What are the key properties of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone?
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone has a molecular weight of 341.29 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 107187107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).