3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole

C14H23BrN2 — CID 66050139

IUPAC3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole
SMILESCC(C)(CBr)Cc1ccn(C2CCCCC2)n1
InChIInChI=1S/C14H23BrN2/c1-14(2,11-15)10-12-8-9-17(16-12)13-6-4-3-5-7-13/h8-9,13H,3-7,10-11H2,1-2H3
InChIKeyNATAIAZNZGMUDU-UHFFFAOYSA-N
MW299.26 g/mol
LogP4.35
Rot. Bonds4

About 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole

3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole (PubChem CID 66050139) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole.

Molecular Properties

Compound Name3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole
PubChem CID66050139
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole
SMILESCC(C)(CBr)Cc1ccn(C2CCCCC2)n1
InChIInChI=1S/C14H23BrN2/c1-14(2,11-15)10-12-8-9-17(16-12)13-6-4-3-5-7-13/h8-9,13H,3-7,10-11H2,1-2H3
InChIKeyNATAIAZNZGMUDU-UHFFFAOYSA-N
XLogP4.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-(1-cyclopentylpyrazol-3-yl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 64777905
2-[(1-cyclohexylpyrazol-3-yl)methyl]-2-methylbutanenitrile
CID 65377026
1-cyclohexyl-3-ethylpyrazole
CID 66014335
2-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methylbutan-1-amine
CID 64779672
2-(aminomethyl)-3-(1-cyclohexylpyrazol-3-yl)-2-methylpropanoic acid
CID 106487284
1-(1-cyclohexylpyrazol-3-yl)-2,3-dimethylpentan-2-ol
CID 64784256
4-(1-cyclopentylpyrazol-3-yl)-3,3-dimethyl-N-(2-methylpropyl)butan-1-amine
CID 81026786
1-(1-cyclopentylpyrazol-3-yl)-2-(4-methylphenyl)propan-2-amine
CID 64784289
3-(4-bromo-2-methylpentyl)-1-cyclohexylpyrazole
CID 64778967
N-[(1-cyclohexylpyrazol-3-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103461395
3-(3-bromo-4,4-dimethylpentyl)-1-cyclopentylpyrazole
CID 64777282
3-[2,2-bis(chloromethyl)-3-methylbutyl]-1-cyclopentylpyrazole
CID 79447968

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole?
The IUPAC name of 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole (CID 66050139) is 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole.
What is the SMILES notation for 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole?
The canonical SMILES for 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole is CC(C)(CBr)Cc1ccn(C2CCCCC2)n1.
What is the InChIKey of 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole?
The InChIKey is NATAIAZNZGMUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-14(2,11-15)10-12-8-9-17(16-12)13-6-4-3-5-7-13/h8-9,13H,3-7,10-11H2,1-2H3.
What are the key properties of 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole?
3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole has a molecular weight of 299.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,2-dimethylpropyl)-1-cyclohexylpyrazole is sourced from PubChem (CID 66050139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).