ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile

C15H18FN3O2 — CID 145347282

IUPACethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile
SMILESCC.Cc1cn(-c2cc(F)cc(C#N)c2)nc1OCCO
InChIInChI=1S/C13H12FN3O2.C2H6/c1-9-8-17(16-13(9)19-3-2-18)12-5-10(7-15)4-11(14)6-12;1-2/h4-6,8,18H,2-3H2,1H3;1-2H3
InChIKeyZJLWHTNQSYVRLI-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.59
Rot. Bonds4

About ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile

ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile (PubChem CID 145347282) has the molecular formula C15H18FN3O2 and a molecular weight of 291.33 g/mol. Its IUPAC name is ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Nameethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile
PubChem CID145347282
Molecular FormulaC15H18FN3O2
Molecular Weight291.33 g/mol
Exact Mass291.14
IUPAC Nameethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile
SMILESCC.Cc1cn(-c2cc(F)cc(C#N)c2)nc1OCCO
InChIInChI=1S/C13H12FN3O2.C2H6/c1-9-8-17(16-13(9)19-3-2-18)12-5-10(7-15)4-11(14)6-12;1-2/h4-6,8,18H,2-3H2,1H3;1-2H3
InChIKeyZJLWHTNQSYVRLI-UHFFFAOYSA-N
XLogP2.59
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile?
The IUPAC name of ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile (CID 145347282) is ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile?
The canonical SMILES for ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile is CC.Cc1cn(-c2cc(F)cc(C#N)c2)nc1OCCO.
What is the InChIKey of ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile?
The InChIKey is ZJLWHTNQSYVRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2.C2H6/c1-9-8-17(16-13(9)19-3-2-18)12-5-10(7-15)4-11(14)6-12;1-2/h4-6,8,18H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile?
ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile has a molecular weight of 291.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-fluoro-5-[3-(2-hydroxyethoxy)-4-methylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 145347282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).