2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol

C12H13FN2O2 — CID 59281563

IUPAC2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol
SMILESCc1cc(-c2ccc(F)cc2)n(CC(O)O)n1
InChIInChI=1S/C12H13FN2O2/c1-8-6-11(15(14-8)7-12(16)17)9-2-4-10(13)5-3-9/h2-6,12,16-17H,7H2,1H3
InChIKeyAOGMMJSPRZPBNG-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.31
Rot. Bonds3

About 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol

2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol (PubChem CID 59281563) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol
PubChem CID59281563
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol
SMILESCc1cc(-c2ccc(F)cc2)n(CC(O)O)n1
InChIInChI=1S/C12H13FN2O2/c1-8-6-11(15(14-8)7-12(16)17)9-2-4-10(13)5-3-9/h2-6,12,16-17H,7H2,1H3
InChIKeyAOGMMJSPRZPBNG-UHFFFAOYSA-N
XLogP1.31
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol (CID 59281563) is 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol is Cc1cc(-c2ccc(F)cc2)n(CC(O)O)n1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol?
The InChIKey is AOGMMJSPRZPBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-8-6-11(15(14-8)7-12(16)17)9-2-4-10(13)5-3-9/h2-6,12,16-17H,7H2,1H3.
What are the key properties of 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol?
2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol has a molecular weight of 236.25 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-methylpyrazol-1-yl]ethane-1,1-diol is sourced from PubChem (CID 59281563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).