2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

C17H26BrN3 — CID 63512804

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(n2nc(C)c(Br)c2C)C1
InChIInChI=1S/C17H26BrN3/c1-6-17(4,5)14-8-7-13(10-19)15(9-14)21-12(3)16(18)11(2)20-21/h13-15H,6-9H2,1-5H3
InChIKeyJSRMSGOLCYAMAP-UHFFFAOYSA-N
MW352.32 g/mol
LogP5.18
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (PubChem CID 63512804) has the molecular formula C17H26BrN3 and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
PubChem CID63512804
Molecular FormulaC17H26BrN3
Molecular Weight352.32 g/mol
Exact Mass351.13
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(n2nc(C)c(Br)c2C)C1
InChIInChI=1S/C17H26BrN3/c1-6-17(4,5)14-8-7-13(10-19)15(9-14)21-12(3)16(18)11(2)20-21/h13-15H,6-9H2,1-5H3
InChIKeyJSRMSGOLCYAMAP-UHFFFAOYSA-N
XLogP5.18
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.32
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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[4-(2-methylbutan-2-yl)-2-(3,4,5-trimethylpyrazol-1-yl)cyclohexyl]methanamine
CID 61226329
4-(2-methylbutan-2-yl)-2-thiomorpholin-4-ylcyclohexane-1-carbonitrile
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4-(2-methylbutan-2-yl)-2-(4-methyl-3-oxopiperazin-1-yl)cyclohexane-1-carbonitrile
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4-(2-methylbutan-2-yl)-2-(3-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 43291557
2-(3,3-dimethylmorpholin-4-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
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2-(4,5-dimethylimidazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
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4-(2-methylbutan-2-yl)-2-(1-methylimidazol-2-yl)sulfanylcyclohexane-1-carbonitrile
CID 43292981
4-(2-methylbutan-2-yl)-2-(3-methylphenyl)sulfanylcyclohexane-1-carbonitrile
CID 63538943
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
CID 79376641
2-benzylsulfanyl-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile (CID 63512804) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(n2nc(C)c(Br)c2C)C1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is JSRMSGOLCYAMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3/c1-6-17(4,5)14-8-7-13(10-19)15(9-14)21-12(3)16(18)11(2)20-21/h13-15H,6-9H2,1-5H3.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 352.32 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-4-(2-methylbutan-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 63512804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).