5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole

C13H15BrN2O2 — CID 117231699

IUPAC5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole
SMILESCOCCCn1ncc(Oc2ccccc2)c1Br
InChIInChI=1S/C13H15BrN2O2/c1-17-9-5-8-16-13(14)12(10-15-16)18-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyCIQOIFBKIYTWSX-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.47
Rot. Bonds6

About 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole

5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole (PubChem CID 117231699) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole.

Molecular Properties

Compound Name5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole
PubChem CID117231699
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole
SMILESCOCCCn1ncc(Oc2ccccc2)c1Br
InChIInChI=1S/C13H15BrN2O2/c1-17-9-5-8-16-13(14)12(10-15-16)18-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyCIQOIFBKIYTWSX-UHFFFAOYSA-N
XLogP3.47
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.47
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-4-methoxy-1-(3-methoxypropyl)pyrazole
CID 117231715
5-bromo-1-(2,2-dimethylpropyl)-4-phenoxypyrazole
CID 117232753
5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole
CID 117231707
1-(3-methoxypropyl)-3-phenoxypyrrole
CID 141222094
5-chloro-4-methoxy-1-(3-methoxypropyl)pyrazole
CID 117231713
2-(5-bromo-4-methoxypyrazol-1-yl)ethanol
CID 117231747
N-(3-methoxypropyl)-2-phenoxyaniline
CID 54935925
5-chloro-1-(3-methoxypropyl)pyrazol-4-ol
CID 117231712
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-phenylethanone
CID 114638945
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-phenoxypropan-1-ol
CID 114642899
1-(3-methoxypropyl)-6-methylindazole
CID 66596206
3,5-dibromo-1-(3-methoxypropyl)pyrazole
CID 114692681

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole?
The IUPAC name of 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole (CID 117231699) is 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole.
What is the SMILES notation for 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole?
The canonical SMILES for 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole is COCCCn1ncc(Oc2ccccc2)c1Br.
What is the InChIKey of 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole?
The InChIKey is CIQOIFBKIYTWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-17-9-5-8-16-13(14)12(10-15-16)18-11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole?
5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole has a molecular weight of 311.18 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole is sourced from PubChem (CID 117231699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).