3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol

C12H13BrN2O2 — CID 171860740

IUPAC3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H13BrN2O2/c13-8-11(16)12(17)9-2-4-10(5-3-9)15-7-1-6-14-15/h1-7,11-12,16-17H,8H2
InChIKeyGFEZSJXNJHZQBY-UHFFFAOYSA-N
MW297.15 g/mol
LogP1.66
Rot. Bonds4

About 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol

3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol (PubChem CID 171860740) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol
PubChem CID171860740
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol
SMILESOC(CBr)C(O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H13BrN2O2/c13-8-11(16)12(17)9-2-4-10(5-3-9)15-7-1-6-14-15/h1-7,11-12,16-17H,8H2
InChIKeyGFEZSJXNJHZQBY-UHFFFAOYSA-N
XLogP1.66
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171896348
ethyl 3,4-dihydroxy-4-(4-pyrazol-1-ylphenyl)butanoate
CID 171898140
benzyl N-[2,3-dihydroxy-3-(4-pyrazol-1-ylphenyl)propyl]carbamate
CID 171856680
1-(4-bromophenyl)pyrazole
CID 10443564
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
1-(4-pyrazol-1-ylphenyl)propan-1-amine
CID 103693301
1-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]pyrrole-2,5-dione
CID 171860969
1-(4-pyrazol-1-ylphenyl)propan-2-ol
CID 83675061
4-amino-4-(4-pyrazol-1-ylphenyl)butanoic acid
CID 117365098
N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]propanamide
CID 118723776
1-[4-(3-bromoprop-1-enyl)phenyl]pyrazole
CID 79322595
(2R)-3-(4-pyrazol-1-ylphenoxy)propane-1,2-diol
CID 171439964

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol?
The IUPAC name of 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol (CID 171860740) is 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol?
The canonical SMILES for 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol is OC(CBr)C(O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol?
The InChIKey is GFEZSJXNJHZQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c13-8-11(16)12(17)9-2-4-10(5-3-9)15-7-1-6-14-15/h1-7,11-12,16-17H,8H2.
What are the key properties of 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol?
3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol has a molecular weight of 297.15 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-pyrazol-1-ylphenyl)propane-1,2-diol is sourced from PubChem (CID 171860740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).