3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile

C14H14FN3O — CID 116805277

IUPAC3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile
SMILESCC(C)n1cc(OCc2cc(F)cc(C#N)c2)cn1
InChIInChI=1S/C14H14FN3O/c1-10(2)18-8-14(7-17-18)19-9-12-3-11(6-16)4-13(15)5-12/h3-5,7-8,10H,9H2,1-2H3
InChIKeyHKLKQFGBFMTZRD-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.05
Rot. Bonds4

About 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile

3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile (PubChem CID 116805277) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile
PubChem CID116805277
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile
SMILESCC(C)n1cc(OCc2cc(F)cc(C#N)c2)cn1
InChIInChI=1S/C14H14FN3O/c1-10(2)18-8-14(7-17-18)19-9-12-3-11(6-16)4-13(15)5-12/h3-5,7-8,10H,9H2,1-2H3
InChIKeyHKLKQFGBFMTZRD-UHFFFAOYSA-N
XLogP3.05
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile (CID 116805277) is 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile is CC(C)n1cc(OCc2cc(F)cc(C#N)c2)cn1.
What is the InChIKey of 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile?
The InChIKey is HKLKQFGBFMTZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-10(2)18-8-14(7-17-18)19-9-12-3-11(6-16)4-13(15)5-12/h3-5,7-8,10H,9H2,1-2H3.
What are the key properties of 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile?
3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile has a molecular weight of 259.28 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(1-propan-2-ylpyrazol-4-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 116805277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).