3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol

C7H11BrN2O2 — CID 164538390

IUPAC3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol
SMILESCn1ncc(Br)c1OCCCO
InChIInChI=1S/C7H11BrN2O2/c1-10-7(6(8)5-9-10)12-4-2-3-11/h5,11H,2-4H2,1H3
InChIKeyJBKOQFOKFNZYNC-UHFFFAOYSA-N
MW235.08 g/mol
LogP0.94
Rot. Bonds4

About 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol

3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol (PubChem CID 164538390) has the molecular formula C7H11BrN2O2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol.

Molecular Properties

Compound Name3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol
PubChem CID164538390
Molecular FormulaC7H11BrN2O2
Molecular Weight235.08 g/mol
Exact Mass234.00
IUPAC Name3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol
SMILESCn1ncc(Br)c1OCCCO
InChIInChI=1S/C7H11BrN2O2/c1-10-7(6(8)5-9-10)12-4-2-3-11/h5,11H,2-4H2,1H3
InChIKeyJBKOQFOKFNZYNC-UHFFFAOYSA-N
XLogP0.94
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol?
The IUPAC name of 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol (CID 164538390) is 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol.
What is the SMILES notation for 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol?
The canonical SMILES for 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol is Cn1ncc(Br)c1OCCCO.
What is the InChIKey of 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol?
The InChIKey is JBKOQFOKFNZYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O2/c1-10-7(6(8)5-9-10)12-4-2-3-11/h5,11H,2-4H2,1H3.
What are the key properties of 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol?
3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol has a molecular weight of 235.08 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-methylpyrazol-5-yl)oxypropan-1-ol is sourced from PubChem (CID 164538390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).