3-bromo-2-pyrazol-1-ylpropan-1-ol

C6H9BrN2O — CID 167717097

IUPAC3-bromo-2-pyrazol-1-ylpropan-1-ol
SMILESOCC(CBr)n1cccn1
InChIInChI=1S/C6H9BrN2O/c7-4-6(5-10)9-3-1-2-8-9/h1-3,6,10H,4-5H2
InChIKeyNHSSEQBZECNGAL-UHFFFAOYSA-N
MW205.06 g/mol
LogP0.81
Rot. Bonds3

About 3-bromo-2-pyrazol-1-ylpropan-1-ol

3-bromo-2-pyrazol-1-ylpropan-1-ol (PubChem CID 167717097) has the molecular formula C6H9BrN2O and a molecular weight of 205.06 g/mol. Its IUPAC name is 3-bromo-2-pyrazol-1-ylpropan-1-ol.

Molecular Properties

Compound Name3-bromo-2-pyrazol-1-ylpropan-1-ol
PubChem CID167717097
Molecular FormulaC6H9BrN2O
Molecular Weight205.06 g/mol
Exact Mass203.99
IUPAC Name3-bromo-2-pyrazol-1-ylpropan-1-ol
SMILESOCC(CBr)n1cccn1
InChIInChI=1S/C6H9BrN2O/c7-4-6(5-10)9-3-1-2-8-9/h1-3,6,10H,4-5H2
InChIKeyNHSSEQBZECNGAL-UHFFFAOYSA-N
XLogP0.81
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.06
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-bromo-2-pyrazol-1-ylpropan-1-ol?
The IUPAC name of 3-bromo-2-pyrazol-1-ylpropan-1-ol (CID 167717097) is 3-bromo-2-pyrazol-1-ylpropan-1-ol.
What is the SMILES notation for 3-bromo-2-pyrazol-1-ylpropan-1-ol?
The canonical SMILES for 3-bromo-2-pyrazol-1-ylpropan-1-ol is OCC(CBr)n1cccn1.
What is the InChIKey of 3-bromo-2-pyrazol-1-ylpropan-1-ol?
The InChIKey is NHSSEQBZECNGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O/c7-4-6(5-10)9-3-1-2-8-9/h1-3,6,10H,4-5H2.
What are the key properties of 3-bromo-2-pyrazol-1-ylpropan-1-ol?
3-bromo-2-pyrazol-1-ylpropan-1-ol has a molecular weight of 205.06 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-pyrazol-1-ylpropan-1-ol is sourced from PubChem (CID 167717097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).