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

C19H16FN3O2 — CID 138471328

IUPAC3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
SMILESCn1nccc1-c1cccc(OCCOc2ccc(C#N)cc2F)c1
InChIInChI=1S/C19H16FN3O2/c1-23-18(7-8-22-23)15-3-2-4-16(12-15)24-9-10-25-19-6-5-14(13-21)11-17(19)20/h2-8,11-12H,9-10H2,1H3
InChIKeyMWWAUTJYMUZOAG-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.56
Rot. Bonds6

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

3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile (PubChem CID 138471328) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
PubChem CID138471328
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC Name3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
SMILESCn1nccc1-c1cccc(OCCOc2ccc(C#N)cc2F)c1
InChIInChI=1S/C19H16FN3O2/c1-23-18(7-8-22-23)15-3-2-4-16(12-15)24-9-10-25-19-6-5-14(13-21)11-17(19)20/h2-8,11-12H,9-10H2,1H3
InChIKeyMWWAUTJYMUZOAG-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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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile (CID 138471328) is 3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile is Cn1nccc1-c1cccc(OCCOc2ccc(C#N)cc2F)c1.
What is the InChIKey of 3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
The InChIKey is MWWAUTJYMUZOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2/c1-23-18(7-8-22-23)15-3-2-4-16(12-15)24-9-10-25-19-6-5-14(13-21)11-17(19)20/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile?
3-fluoro-4-[2-[3-(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 3-fluoro-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).