3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol

C12H12BrFN2O2 — CID 171861355

IUPAC3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol
SMILESOC(CBr)C(O)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C12H12BrFN2O2/c13-5-11(17)12(18)8-6-15-16(7-8)10-3-1-2-9(14)4-10/h1-4,6-7,11-12,17-18H,5H2
InChIKeyDAVHTBPPBOMMLQ-UHFFFAOYSA-N
MW315.14 g/mol
LogP1.80
Rot. Bonds4

About 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol

3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol (PubChem CID 171861355) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol
PubChem CID171861355
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol
SMILESOC(CBr)C(O)c1cnn(-c2cccc(F)c2)c1
InChIInChI=1S/C12H12BrFN2O2/c13-5-11(17)12(18)8-6-15-16(7-8)10-3-1-2-9(14)4-10/h1-4,6-7,11-12,17-18H,5H2
InChIKeyDAVHTBPPBOMMLQ-UHFFFAOYSA-N
XLogP1.80
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 51.80
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

3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropanamide
CID 171869552
tert-butyl N-[3-[1-(3-fluorophenyl)pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
CID 170833490
(3-fluorophenyl)-(1-phenylpyrazol-4-yl)methanol
CID 61088951
(2R)-2-[1-(3-fluorophenyl)pyrazol-4-yl]propanenitrile
CID 154721550
2-[1-(3-fluorophenyl)pyrazol-4-yl]ethanamine
CID 82282985
4-[1-chloro-2-(3-fluorophenyl)ethyl]-1-phenylpyrazole
CID 61086439
(2-bromo-3-fluorophenyl)-(1-phenylpyrazol-4-yl)methanol
CID 81499833
2-amino-1-[1-(3-methylphenyl)pyrazol-4-yl]ethanol
CID 83887534
[1-(3-fluorophenyl)pyrazol-4-yl] hydrogen carbonate
CID 117230392
4-[1-(3-fluorophenyl)pyrazol-4-yl]oxyphenol
CID 117229517
(2,3-difluorophenyl)-(1-phenylpyrazol-4-yl)methanol
CID 62662141
2-fluoro-3-hydroxy-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 79367084

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol (CID 171861355) is 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol is OC(CBr)C(O)c1cnn(-c2cccc(F)c2)c1.
What is the InChIKey of 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol?
The InChIKey is DAVHTBPPBOMMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c13-5-11(17)12(18)8-6-15-16(7-8)10-3-1-2-9(14)4-10/h1-4,6-7,11-12,17-18H,5H2.
What are the key properties of 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol?
3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol has a molecular weight of 315.14 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[1-(3-fluorophenyl)pyrazol-4-yl]propane-1,2-diol is sourced from PubChem (CID 171861355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).