3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile

C20H18FN3O2 — CID 138471321

IUPAC3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
SMILESC[C@@H](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/t14-/m0/s1
InChIKeySRIORFBFIYTBBO-AWEZNQCLSA-N
MW351.38 g/mol
LogP3.94
Rot. Bonds6

About 3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile

3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile (PubChem CID 138471321) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
PubChem CID138471321
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
SMILESC[C@@H](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/t14-/m0/s1
InChIKeySRIORFBFIYTBBO-AWEZNQCLSA-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-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The IUPAC name of 3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile (CID 138471321) is 3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile is C[C@@H](COc1cccc(-c2ccnn2C)c1)Oc1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
The InChIKey is SRIORFBFIYTBBO-AWEZNQCLSA-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/t14-/m0/s1.
What are the key properties of 3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile?
3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile 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-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 138471321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).