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

C15H25BrN2 — CID 64778953

IUPAC3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CC2CCCCC(Br)C2)n1
InChIInChI=1S/C15H25BrN2/c1-3-12(2)18-9-8-15(17-18)11-13-6-4-5-7-14(16)10-13/h8-9,12-14H,3-7,10-11H2,1-2H3
InChIKeyMDYZSDNIHUQWQJ-UHFFFAOYSA-N
MW313.28 g/mol
LogP4.74
Rot. Bonds4

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

3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole (PubChem CID 64778953) has the molecular formula C15H25BrN2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole
PubChem CID64778953
Molecular FormulaC15H25BrN2
Molecular Weight313.28 g/mol
Exact Mass312.12
IUPAC Name3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole
SMILESCCC(C)n1ccc(CC2CCCCC(Br)C2)n1
InChIInChI=1S/C15H25BrN2/c1-3-12(2)18-9-8-15(17-18)11-13-6-4-5-7-14(16)10-13/h8-9,12-14H,3-7,10-11H2,1-2H3
InChIKeyMDYZSDNIHUQWQJ-UHFFFAOYSA-N
XLogP4.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 54.74
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-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole
CID 64778951
2-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidine
CID 64778907
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-cyclopentylethanamine
CID 64801820
3-[(3-bromopyrrolidin-1-yl)methyl]-1-butan-2-ylpyrazole
CID 80676536
2-[(1-butan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81008175
3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole
CID 64801732
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
N-ethyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 64801340
[2-(1-butan-2-ylpyrazol-3-yl)-1-cyclooctylethyl]hydrazine
CID 105255154
3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-ol
CID 114451905
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(chloromethyl)cyclohexan-1-amine
CID 112752753

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole?
The IUPAC name of 3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole (CID 64778953) is 3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole?
The canonical SMILES for 3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole is CCC(C)n1ccc(CC2CCCCC(Br)C2)n1.
What is the InChIKey of 3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole?
The InChIKey is MDYZSDNIHUQWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2/c1-3-12(2)18-9-8-15(17-18)11-13-6-4-5-7-14(16)10-13/h8-9,12-14H,3-7,10-11H2,1-2H3.
What are the key properties of 3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole?
3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole has a molecular weight of 313.28 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole is sourced from PubChem (CID 64778953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).