1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole

C9H14BrClN2 — CID 64995260

IUPAC1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole
SMILESCCC(CBr)Cn1cc(Cl)c(C)n1
InChIInChI=1S/C9H14BrClN2/c1-3-8(4-10)5-13-6-9(11)7(2)12-13/h6,8H,3-5H2,1-2H3
InChIKeyDHJGNHFDNQOWJD-UHFFFAOYSA-N
MW265.58 g/mol
LogP3.27
Rot. Bonds4

About 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole

1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole (PubChem CID 64995260) has the molecular formula C9H14BrClN2 and a molecular weight of 265.58 g/mol. Its IUPAC name is 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole
PubChem CID64995260
Molecular FormulaC9H14BrClN2
Molecular Weight265.58 g/mol
Exact Mass264.00
IUPAC Name1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole
SMILESCCC(CBr)Cn1cc(Cl)c(C)n1
InChIInChI=1S/C9H14BrClN2/c1-3-8(4-10)5-13-6-9(11)7(2)12-13/h6,8H,3-5H2,1-2H3
InChIKeyDHJGNHFDNQOWJD-UHFFFAOYSA-N
XLogP3.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.58
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole?
The IUPAC name of 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole (CID 64995260) is 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole?
The canonical SMILES for 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole is CCC(CBr)Cn1cc(Cl)c(C)n1.
What is the InChIKey of 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole?
The InChIKey is DHJGNHFDNQOWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrClN2/c1-3-8(4-10)5-13-6-9(11)7(2)12-13/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole?
1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole has a molecular weight of 265.58 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)butyl]-4-chloro-3-methylpyrazole is sourced from PubChem (CID 64995260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).