2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol

C12H9F5N2O — CID 115780286

IUPAC2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol
SMILESCn1cc(CC(O)c2c(F)c(F)c(F)c(F)c2F)cn1
InChIInChI=1S/C12H9F5N2O/c1-19-4-5(3-18-19)2-6(20)7-8(13)10(15)12(17)11(16)9(7)14/h3-4,6,20H,2H2,1H3
InChIKeyJDDBPEANOAHPRN-UHFFFAOYSA-N
MW292.21 g/mol
LogP2.39
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol

2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol (PubChem CID 115780286) has the molecular formula C12H9F5N2O and a molecular weight of 292.21 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol
PubChem CID115780286
Molecular FormulaC12H9F5N2O
Molecular Weight292.21 g/mol
Exact Mass292.06
IUPAC Name2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol
SMILESCn1cc(CC(O)c2c(F)c(F)c(F)c(F)c2F)cn1
InChIInChI=1S/C12H9F5N2O/c1-19-4-5(3-18-19)2-6(20)7-8(13)10(15)12(17)11(16)9(7)14/h3-4,6,20H,2H2,1H3
InChIKeyJDDBPEANOAHPRN-UHFFFAOYSA-N
XLogP2.39
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780481
4,4,4-trifluoro-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)butan-2-ol
CID 103312451
2-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diol
CID 79450253
1-(2-bromo-4-fluorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780374
1-methoxy-3-(1-methylpyrazol-4-yl)propan-2-ol
CID 62127498
1-(2-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 81304810
1,1-difluoro-3-(1-methylpyrazol-4-yl)propan-2-amine
CID 103516463
3-methyl-1-(1-methylpyrazol-4-yl)pentane-2,3-diol
CID 103448660
3-ethoxy-1-(1-methylpyrazol-4-yl)butan-2-ol
CID 64541540
1-cycloheptyl-2-(1-methylpyrazol-4-yl)ethanol
CID 65398921
1-(6-fluoro-1-benzothiophen-2-yl)-2-(1-methylpyrazol-4-yl)ethanol
CID 115780349
1-(2,3-dichlorophenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 63895824

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol (CID 115780286) is 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol is Cn1cc(CC(O)c2c(F)c(F)c(F)c(F)c2F)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol?
The InChIKey is JDDBPEANOAHPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2O/c1-19-4-5(3-18-19)2-6(20)7-8(13)10(15)12(17)11(16)9(7)14/h3-4,6,20H,2H2,1H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol?
2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol has a molecular weight of 292.21 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-1-(2,3,4,5,6-pentafluorophenyl)ethanol is sourced from PubChem (CID 115780286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).