4-bromo-1-(3-chloropropyl)pyrazole

C6H8BrClN2 — CID 61036423

IUPAC4-bromo-1-(3-chloropropyl)pyrazole
SMILESClCCCn1cc(Br)cn1
InChIInChI=1S/C6H8BrClN2/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1-3H2
InChIKeyKVPDOZIMMPNQCF-UHFFFAOYSA-N
MW223.50 g/mol
LogP2.27
Rot. Bonds3

About 4-bromo-1-(3-chloropropyl)pyrazole

4-bromo-1-(3-chloropropyl)pyrazole (PubChem CID 61036423) has the molecular formula C6H8BrClN2 and a molecular weight of 223.50 g/mol. Its IUPAC name is 4-bromo-1-(3-chloropropyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(3-chloropropyl)pyrazole
PubChem CID61036423
Molecular FormulaC6H8BrClN2
Molecular Weight223.50 g/mol
Exact Mass221.96
IUPAC Name4-bromo-1-(3-chloropropyl)pyrazole
SMILESClCCCn1cc(Br)cn1
InChIInChI=1S/C6H8BrClN2/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1-3H2
InChIKeyKVPDOZIMMPNQCF-UHFFFAOYSA-N
XLogP2.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chloropropyl)pyrazole?
The IUPAC name of 4-bromo-1-(3-chloropropyl)pyrazole (CID 61036423) is 4-bromo-1-(3-chloropropyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(3-chloropropyl)pyrazole?
The canonical SMILES for 4-bromo-1-(3-chloropropyl)pyrazole is ClCCCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-(3-chloropropyl)pyrazole?
The InChIKey is KVPDOZIMMPNQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrClN2/c7-6-4-9-10(5-6)3-1-2-8/h4-5H,1-3H2.
What are the key properties of 4-bromo-1-(3-chloropropyl)pyrazole?
4-bromo-1-(3-chloropropyl)pyrazole has a molecular weight of 223.50 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-chloropropyl)pyrazole is sourced from PubChem (CID 61036423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).