3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole

C14H23BrN2 — CID 64778951

IUPAC3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CC2CCCC(Br)C2)n1
InChIInChI=1S/C14H23BrN2/c1-3-11(2)17-8-7-14(16-17)10-12-5-4-6-13(15)9-12/h7-8,11-13H,3-6,9-10H2,1-2H3
InChIKeyRVAHTDZFQMDXJO-UHFFFAOYSA-N
MW299.26 g/mol
LogP4.35
Rot. Bonds4

About 3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole

3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole (PubChem CID 64778951) has the molecular formula C14H23BrN2 and a molecular weight of 299.26 g/mol. Its IUPAC name is 3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole
PubChem CID64778951
Molecular FormulaC14H23BrN2
Molecular Weight299.26 g/mol
Exact Mass298.10
IUPAC Name3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CC2CCCC(Br)C2)n1
InChIInChI=1S/C14H23BrN2/c1-3-11(2)17-8-7-14(16-17)10-12-5-4-6-13(15)9-12/h7-8,11-13H,3-6,9-10H2,1-2H3
InChIKeyRVAHTDZFQMDXJO-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-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole
CID 64778953
3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole
CID 64801732
N-ethyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 64801340
2-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidine
CID 64778907
3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
CID 80676536
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine
CID 112752753
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopentylethanamine
CID 64801820
3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-ol
CID 114451905
2-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81008175
3-[(1-propan-2-ylpyrazol-3-yl)methyl]-N-propylcycloheptan-1-amine
CID 64801922
[1-(1-butan-2-ylpyrazol-3-yl)-4-cyclohexylbutan-2-yl]hydrazine
CID 105312574
[2-(1-butan-2-ylpyrazol-3-yl)-1-cyclooctylethyl]hydrazine
CID 105255154

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole?
The IUPAC name of 3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole (CID 64778951) is 3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole?
The canonical SMILES for 3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole is CCC(C)n1ccc(CC2CCCC(Br)C2)n1.
What is the InChIKey of 3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole?
The InChIKey is RVAHTDZFQMDXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2/c1-3-11(2)17-8-7-14(16-17)10-12-5-4-6-13(15)9-12/h7-8,11-13H,3-6,9-10H2,1-2H3.
What are the key properties of 3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole?
3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole 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-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole is sourced from PubChem (CID 64778951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).