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

C7H11BrN2O — CID 50989302

IUPAC4-bromo-1-(3-methoxypropyl)pyrazole
SMILESCOCCCn1cc(Br)cn1
InChIInChI=1S/C7H11BrN2O/c1-11-4-2-3-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3
InChIKeyXWJYPHHYILWMTG-UHFFFAOYSA-N
MW219.08 g/mol
LogP1.68
Rot. Bonds4

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

4-bromo-1-(3-methoxypropyl)pyrazole (PubChem CID 50989302) has the molecular formula C7H11BrN2O and a molecular weight of 219.08 g/mol. Its IUPAC name is 4-bromo-1-(3-methoxypropyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(3-methoxypropyl)pyrazole
PubChem CID50989302
Molecular FormulaC7H11BrN2O
Molecular Weight219.08 g/mol
Exact Mass218.01
IUPAC Name4-bromo-1-(3-methoxypropyl)pyrazole
SMILESCOCCCn1cc(Br)cn1
InChIInChI=1S/C7H11BrN2O/c1-11-4-2-3-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3
InChIKeyXWJYPHHYILWMTG-UHFFFAOYSA-N
XLogP1.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-methoxypropyl)pyrazole?
The IUPAC name of 4-bromo-1-(3-methoxypropyl)pyrazole (CID 50989302) is 4-bromo-1-(3-methoxypropyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(3-methoxypropyl)pyrazole?
The canonical SMILES for 4-bromo-1-(3-methoxypropyl)pyrazole is COCCCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-(3-methoxypropyl)pyrazole?
The InChIKey is XWJYPHHYILWMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O/c1-11-4-2-3-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3.
What are the key properties of 4-bromo-1-(3-methoxypropyl)pyrazole?
4-bromo-1-(3-methoxypropyl)pyrazole has a molecular weight of 219.08 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-methoxypropyl)pyrazole is sourced from PubChem (CID 50989302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).