3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole

C13H23BrN2 — CID 64778850

IUPAC3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
SMILESCCC(Br)C(C)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H23BrN2/c1-5-11(4)16-8-7-12(15-16)9-10(3)13(14)6-2/h7-8,10-11,13H,5-6,9H2,1-4H3
InChIKeyGGGFXECKTRNPDX-UHFFFAOYSA-N
MW287.25 g/mol
LogP4.21
Rot. Bonds6

About 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole

3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole (PubChem CID 64778850) has the molecular formula C13H23BrN2 and a molecular weight of 287.25 g/mol. Its IUPAC name is 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole.

Molecular Properties

Compound Name3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
PubChem CID64778850
Molecular FormulaC13H23BrN2
Molecular Weight287.25 g/mol
Exact Mass286.10
IUPAC Name3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole
SMILESCCC(Br)C(C)Cc1ccn(C(C)CC)n1
InChIInChI=1S/C13H23BrN2/c1-5-11(4)16-8-7-12(15-16)9-10(3)13(14)6-2/h7-8,10-11,13H,5-6,9H2,1-4H3
InChIKeyGGGFXECKTRNPDX-UHFFFAOYSA-N
XLogP4.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 54.21
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-bromobutyl)-1-butan-2-ylpyrazole
CID 64779633
3-(4-bromo-5-methylhexyl)-1-butan-2-ylpyrazole
CID 64778955
3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
CID 79434464
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutan-1-amine
CID 64778474
1-(1-butan-2-ylpyrazol-3-yl)-3-methylsulfanylpropan-2-ol
CID 64785469
1-(1-butan-2-ylpyrazol-3-yl)-2-methylpentan-3-one
CID 64784588
3-(4-bromohexyl)-1-butan-2-ylpyrazole
CID 64779134
[1-(1-butan-2-ylpyrazol-3-yl)-3-methylheptan-2-yl]hydrazine
CID 114247274
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-N,4-dimethylpentan-2-amine
CID 64786150
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3-dimethylbutan-1-ol
CID 83139654
2-amino-3-(1-butan-2-ylpyrazol-3-yl)propanamide
CID 64991110
1-(1-butan-2-ylpyrazol-3-yl)pent-4-en-2-ol
CID 116659983

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole?
The IUPAC name of 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole (CID 64778850) is 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole.
What is the SMILES notation for 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole?
The canonical SMILES for 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole is CCC(Br)C(C)Cc1ccn(C(C)CC)n1.
What is the InChIKey of 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole?
The InChIKey is GGGFXECKTRNPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2/c1-5-11(4)16-8-7-12(15-16)9-10(3)13(14)6-2/h7-8,10-11,13H,5-6,9H2,1-4H3.
What are the key properties of 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole?
3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole has a molecular weight of 287.25 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-methylpentyl)-1-butan-2-ylpyrazole is sourced from PubChem (CID 64778850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).