3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol

C12H12BrFN2O2 — CID 171861357

IUPAC3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol
SMILESOC(CBr)C(O)c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C12H12BrFN2O2/c13-5-10(17)12(18)9-6-15-16-11(9)7-1-3-8(14)4-2-7/h1-4,6,10,12,17-18H,5H2,(H,15,16)
InChIKeyPNYLTBAWUSZAQU-UHFFFAOYSA-N
MW315.14 g/mol
LogP2.01
Rot. Bonds4

About 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol

3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol (PubChem CID 171861357) has the molecular formula C12H12BrFN2O2 and a molecular weight of 315.14 g/mol. Its IUPAC name is 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol
PubChem CID171861357
Molecular FormulaC12H12BrFN2O2
Molecular Weight315.14 g/mol
Exact Mass314.01
IUPAC Name3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol
SMILESOC(CBr)C(O)c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C12H12BrFN2O2/c13-5-10(17)12(18)9-6-15-16-11(9)7-1-3-8(14)4-2-7/h1-4,6,10,12,17-18H,5H2,(H,15,16)
InChIKeyPNYLTBAWUSZAQU-UHFFFAOYSA-N
XLogP2.01
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.14
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol
CID 171873055
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid
CID 171878430
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-(2-methylthiophen-3-yl)methanol
CID 102829326
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
CID 171901720
[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-(3-methyltriazol-4-yl)methanol
CID 114685209
cyclohexen-1-yl-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanol
CID 106651327
5-(4-fluorophenyl)-4-(2-methylpropyl)-1H-pyrazole
CID 59743851
N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]acetamide
CID 170831436
3-bromo-1-(2-chloro-5-fluorophenyl)propane-1,2-diol
CID 171859545
5-(4-fluorophenyl)-4-iodo-1H-pyrazole
CID 63735008
3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanenitrile
CID 171871621
4-(2-chloroethyl)-5-(4-fluorophenyl)-1H-pyrazole
CID 118289528

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol?
The IUPAC name of 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol (CID 171861357) is 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol.
What is the SMILES notation for 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol?
The canonical SMILES for 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol is OC(CBr)C(O)c1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol?
The InChIKey is PNYLTBAWUSZAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2/c13-5-10(17)12(18)9-6-15-16-11(9)7-1-3-8(14)4-2-7/h1-4,6,10,12,17-18H,5H2,(H,15,16).
What are the key properties of 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol?
3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol has a molecular weight of 315.14 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol is sourced from PubChem (CID 171861357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).