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

C8H13BrN2O2 — CID 117231715

IUPAC5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole
SMILESCOCCCn1ncc(OC)c1Br
InChIInChI=1S/C8H13BrN2O2/c1-12-5-3-4-11-8(9)7(13-2)6-10-11/h6H,3-5H2,1-2H3
InChIKeyVTSUVYMITFSQET-UHFFFAOYSA-N
MW249.11 g/mol
LogP1.69
Rot. Bonds5

About 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole

5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole (PubChem CID 117231715) has the molecular formula C8H13BrN2O2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole.

Molecular Properties

Compound Name5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole
PubChem CID117231715
Molecular FormulaC8H13BrN2O2
Molecular Weight249.11 g/mol
Exact Mass248.02
IUPAC Name5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole
SMILESCOCCCn1ncc(OC)c1Br
InChIInChI=1S/C8H13BrN2O2/c1-12-5-3-4-11-8(9)7(13-2)6-10-11/h6H,3-5H2,1-2H3
InChIKeyVTSUVYMITFSQET-UHFFFAOYSA-N
XLogP1.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole
CID 117231699
5-chloro-4-methoxy-1-(3-methoxypropyl)pyrazole
CID 117231713
2-(5-bromo-4-methoxypyrazol-1-yl)ethanol
CID 117231747
5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole
CID 117231707
5-bromo-1-[(4-fluorophenyl)methyl]-4-methoxypyrazole
CID 117232705
5-chloro-1-(3-methoxypropyl)pyrazol-4-ol
CID 117231712
3,5-dibromo-1-(3-methoxypropyl)pyrazole
CID 114692681
3-[(5-bromo-4-methoxypyrazol-1-yl)methyl]-1-methylpiperidine
CID 117232375
4-tert-butyl-5-chloro-1-(3-methoxypropyl)pyrazole
CID 118371019
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-4-methoxybutan-1-ol
CID 114643797
1-(3-methoxypropyl)-6-methylindazole
CID 66596206
5-(3-bromopropyl)-4-methoxy-1-methylpyrazole
CID 114665346

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole?
The IUPAC name of 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole (CID 117231715) is 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole.
What is the SMILES notation for 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole?
The canonical SMILES for 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole is COCCCn1ncc(OC)c1Br.
What is the InChIKey of 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole?
The InChIKey is VTSUVYMITFSQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2O2/c1-12-5-3-4-11-8(9)7(13-2)6-10-11/h6H,3-5H2,1-2H3.
What are the key properties of 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole?
5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole has a molecular weight of 249.11 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole is sourced from PubChem (CID 117231715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).