(1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole

C22H23F2IN4O2 — CID 165099497

IUPAC(1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole
SMILESC[C@@H](O)c1cc(F)ccc1-n1cccn1.C[C@@H](O)c1cc(F)ccc1I.c1cn[nH]c1
InChIInChI=1S/C11H11FN2O.C8H8FIO.C3H4N2/c1-8(15)10-7-9(12)3-4-11(10)14-6-2-5-13-14;1-5(11)7-4-6(9)2-3-8(7)10;1-2-4-5-3-1/h2-8,15H,1H3;2-5,11H,1H3;1-3H,(H,4,5)/t8-;5-;/m11./s1
InChIKeyYBUXBOAVYPNGFK-GEKKSZSWSA-N
MW540.35 g/mol
LogP4.96
Rot. Bonds3

About (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole

(1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole (PubChem CID 165099497) has the molecular formula C22H23F2IN4O2 and a molecular weight of 540.35 g/mol. Its IUPAC name is (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole.

Molecular Properties

Compound Name(1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole
PubChem CID165099497
Molecular FormulaC22H23F2IN4O2
Molecular Weight540.35 g/mol
Exact Mass540.08
IUPAC Name(1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole
SMILESC[C@@H](O)c1cc(F)ccc1-n1cccn1.C[C@@H](O)c1cc(F)ccc1I.c1cn[nH]c1
InChIInChI=1S/C11H11FN2O.C8H8FIO.C3H4N2/c1-8(15)10-7-9(12)3-4-11(10)14-6-2-5-13-14;1-5(11)7-4-6(9)2-3-8(7)10;1-2-4-5-3-1/h2-8,15H,1H3;2-5,11H,1H3;1-3H,(H,4,5)/t8-;5-;/m11./s1
InChIKeyYBUXBOAVYPNGFK-GEKKSZSWSA-N
XLogP4.96
TPSA86.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.35
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-pyrazol-1-ylphenyl)ethanol
CID 43506232
(1S)-1-[2-(4-chloropyrazol-1-yl)-5-fluorophenyl]ethanol
CID 78941315
(1R)-1-[2-(4-bromopyrazol-1-yl)-5-fluorophenyl]ethanol
CID 63372226
(1R)-1-[5-fluoro-2-(3-methylpyrazol-1-yl)phenyl]ethanol
CID 63372283
1-(2-chloro-4-fluorophenyl)pyrazole
CID 91212691
1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxamide
CID 64780258
1-[5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)phenyl]ethanol
CID 165479610
ethyl 1-[4-fluoro-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 81497590
1-[2-(3-cyclopropylpyrazol-1-yl)-5-fluorophenyl]ethanol
CID 62488135
2-[6-(1-hydroxyethyl)-5-pyrazol-1-ylindazol-2-yl]acetic acid
CID 146591906
1-(5-fluoro-2-pyrazol-1-ylphenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111424921
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]ethanamine
CID 43314015

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole?
The IUPAC name of (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole (CID 165099497) is (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole.
What is the SMILES notation for (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole?
The canonical SMILES for (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole is C[C@@H](O)c1cc(F)ccc1-n1cccn1.C[C@@H](O)c1cc(F)ccc1I.c1cn[nH]c1.
What is the InChIKey of (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole?
The InChIKey is YBUXBOAVYPNGFK-GEKKSZSWSA-N. The full InChI is InChI=1S/C11H11FN2O.C8H8FIO.C3H4N2/c1-8(15)10-7-9(12)3-4-11(10)14-6-2-5-13-14;1-5(11)7-4-6(9)2-3-8(7)10;1-2-4-5-3-1/h2-8,15H,1H3;2-5,11H,1H3;1-3H,(H,4,5)/t8-;5-;/m11./s1.
What are the key properties of (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole?
(1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole has a molecular weight of 540.35 g/mol, XLogP of 4.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-fluoro-2-iodophenyl)ethanol;(1R)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethanol;1H-pyrazole is sourced from PubChem (CID 165099497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).