3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile

C20H18FN3O2 — CID 138471284

IUPAC3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile
SMILESCC(COc1cccc(-c2ccnn2C)c1)Oc1ccc(C#N)cc1F
InChIInChI=1S/C20H18FN3O2/c1-14(26-20-7-6-15(12-22)10-18(20)21)13-25-17-5-3-4-16(11-17)19-8-9-23-24(19)2/h3-11,14H,13H2,1-2H3
InChIKeySRIORFBFIYTBBO-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.94
Rot. Bonds6

About 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile

3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile (PubChem CID 138471284) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile
PubChem CID138471284
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile
SMILESCC(COc1cccc(-c2ccnn2C)c1)Oc1ccc(C#N)cc1F
InChIInChI=1S/C20H18FN3O2/c1-14(26-20-7-6-15(12-22)10-18(20)21)13-25-17-5-3-4-16(11-17)19-8-9-23-24(19)2/h3-11,14H,13H2,1-2H3
InChIKeySRIORFBFIYTBBO-UHFFFAOYSA-N
XLogP3.94
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile?
The IUPAC name of 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile (CID 138471284) is 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile?
The canonical SMILES for 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile is CC(COc1cccc(-c2ccnn2C)c1)Oc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile?
The InChIKey is SRIORFBFIYTBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-14(26-20-7-6-15(12-22)10-18(20)21)13-25-17-5-3-4-16(11-17)19-8-9-23-24(19)2/h3-11,14H,13H2,1-2H3.
What are the key properties of 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile?
3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile has a molecular weight of 351.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yloxy]benzonitrile is sourced from PubChem (CID 138471284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).