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

C19H15F2N3O2 — CID 138471305

IUPAC3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
SMILESCn1nccc1-c1cc(OCCOc2ccc(C#N)cc2F)ccc1F
InChIInChI=1S/C19H15F2N3O2/c1-24-18(6-7-23-24)15-11-14(3-4-16(15)20)25-8-9-26-19-5-2-13(12-22)10-17(19)21/h2-7,10-11H,8-9H2,1H3
InChIKeyJUESZVNFEVXEOV-UHFFFAOYSA-N
MW355.34 g/mol
LogP3.69
Rot. Bonds6

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

3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471305) has the molecular formula C19H15F2N3O2 and a molecular weight of 355.34 g/mol. Its IUPAC name is 3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471305
Molecular FormulaC19H15F2N3O2
Molecular Weight355.34 g/mol
Exact Mass355.11
IUPAC Name3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
SMILESCn1nccc1-c1cc(OCCOc2ccc(C#N)cc2F)ccc1F
InChIInChI=1S/C19H15F2N3O2/c1-24-18(6-7-23-24)15-11-14(3-4-16(15)20)25-8-9-26-19-5-2-13(12-22)10-17(19)21/h2-7,10-11H,8-9H2,1H3
InChIKeyJUESZVNFEVXEOV-UHFFFAOYSA-N
XLogP3.69
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.69
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

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-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-N-[4-(trifluoromethoxy)benzyl]methanamine
CID 16191383
1-[3-[4-(2-Methylpyrazol-3-yl)phenoxy]propyl]piperidine
CID 56661468

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile (CID 138471305) is 3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile is Cn1nccc1-c1cc(OCCOc2ccc(C#N)cc2F)ccc1F.
What is the InChIKey of 3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is JUESZVNFEVXEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O2/c1-24-18(6-7-23-24)15-11-14(3-4-16(15)20)25-8-9-26-19-5-2-13(12-22)10-17(19)21/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile has a molecular weight of 355.34 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-[4-fluoro-3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).