4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile

C19H16FN3O2 — CID 138471327

IUPAC4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
SMILESCn1nccc1-c1cc(F)cc(OCCOc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H16FN3O2/c1-23-19(6-7-22-23)15-10-16(20)12-18(11-15)25-9-8-24-17-4-2-14(13-21)3-5-17/h2-7,10-12H,8-9H2,1H3
InChIKeyYLNCRIDPVKPVNS-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.56
Rot. Bonds6

About 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile

4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471327) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471327
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
SMILESCn1nccc1-c1cc(F)cc(OCCOc2ccc(C#N)cc2)c1
InChIInChI=1S/C19H16FN3O2/c1-23-19(6-7-22-23)15-10-16(20)12-18(11-15)25-9-8-24-17-4-2-14(13-21)3-5-17/h2-7,10-12H,8-9H2,1H3
InChIKeyYLNCRIDPVKPVNS-UHFFFAOYSA-N
XLogP3.56
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol
CID 2496576
3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471321
3-Methoxy-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
CID 138471340
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
3-methyl-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471279
3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471284
(R)-3-fluoro-4-((1-(3-(1-methyl-1H-pyrazol-5-yl)phenoxy)propan-2-yl)oxy)benzonitrile
CID 138471404
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 880209
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 977088
5-(4-Butoxy-phenyl)-1-methyl-1H-pyrazole
CID 11195591
(1,4-dioxan-2-ylmethyl)methyl{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}amine
CID 16190228

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile (CID 138471327) is 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile is Cn1nccc1-c1cc(F)cc(OCCOc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is YLNCRIDPVKPVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-23-19(6-7-22-23)15-10-16(20)12-18(11-15)25-9-8-24-17-4-2-14(13-21)3-5-17/h2-7,10-12H,8-9H2,1H3.
What are the key properties of 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 337.35 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-5-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).