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

C16H25BrN2O — CID 107187134

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)C1CCCCC1(C)C
InChIInChI=1S/C16H25BrN2O/c1-5-19-13(15(17)11(2)18-19)10-14(20)12-8-6-7-9-16(12,3)4/h12H,5-10H2,1-4H3
InChIKeyRGXXCDRWIHIGTH-UHFFFAOYSA-N
MW341.29 g/mol
LogP4.30
Rot. Bonds4

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

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone (PubChem CID 107187134) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
PubChem CID107187134
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)C1CCCCC1(C)C
InChIInChI=1S/C16H25BrN2O/c1-5-19-13(15(17)11(2)18-19)10-14(20)12-8-6-7-9-16(12,3)4/h12H,5-10H2,1-4H3
InChIKeyRGXXCDRWIHIGTH-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
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-dimethylcyclohexyl)ethanone
CID 107187107
1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116550456
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclopentyl)ethanone
CID 107187109
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569367
1-(3-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116568812
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749744
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)undecan-2-one
CID 114980152
4-bromo-5-[3-bromo-2-(bromomethyl)-2-cyclopentylpropyl]-1-ethyl-3-methylpyrazole
CID 115927248
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(thian-4-yl)propan-2-one
CID 105109537
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(ethylamino)propan-2-one
CID 116562485

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone (CID 107187134) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone is CCn1nc(C)c(Br)c1CC(=O)C1CCCCC1(C)C.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone?
The InChIKey is RGXXCDRWIHIGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-5-19-13(15(17)11(2)18-19)10-14(20)12-8-6-7-9-16(12,3)4/h12H,5-10H2,1-4H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone has a molecular weight of 341.29 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 107187134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).