2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile

C12H10FN3O — CID 78952607

IUPAC2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile
SMILESCn1cc(COc2ccc(C#N)c(F)c2)cn1
InChIInChI=1S/C12H10FN3O/c1-16-7-9(6-15-16)8-17-11-3-2-10(5-14)12(13)4-11/h2-4,6-7H,8H2,1H3
InChIKeyJECWMAONDBDLEX-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.01
Rot. Bonds3

About 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile

2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile (PubChem CID 78952607) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile
PubChem CID78952607
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile
SMILESCn1cc(COc2ccc(C#N)c(F)c2)cn1
InChIInChI=1S/C12H10FN3O/c1-16-7-9(6-15-16)8-17-11-3-2-10(5-14)12(13)4-11/h2-4,6-7H,8H2,1H3
InChIKeyJECWMAONDBDLEX-UHFFFAOYSA-N
XLogP2.01
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile?
The IUPAC name of 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile (CID 78952607) is 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile?
The canonical SMILES for 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile is Cn1cc(COc2ccc(C#N)c(F)c2)cn1.
What is the InChIKey of 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile?
The InChIKey is JECWMAONDBDLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c1-16-7-9(6-15-16)8-17-11-3-2-10(5-14)12(13)4-11/h2-4,6-7H,8H2,1H3.
What are the key properties of 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile?
2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile has a molecular weight of 231.23 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 78952607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).