3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile

C12H9BrFN3O — CID 176770438

IUPAC3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile
SMILESCn1ccc(COc2c(F)cc(C#N)cc2Br)n1
InChIInChI=1S/C12H9BrFN3O/c1-17-3-2-9(16-17)7-18-12-10(13)4-8(6-15)5-11(12)14/h2-5H,7H2,1H3
InChIKeyFIKPFZOSKKIBFO-UHFFFAOYSA-N
MW310.13 g/mol
LogP2.77
Rot. Bonds3

About 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile

3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile (PubChem CID 176770438) has the molecular formula C12H9BrFN3O and a molecular weight of 310.13 g/mol. Its IUPAC name is 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile
PubChem CID176770438
Molecular FormulaC12H9BrFN3O
Molecular Weight310.13 g/mol
Exact Mass308.99
IUPAC Name3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile
SMILESCn1ccc(COc2c(F)cc(C#N)cc2Br)n1
InChIInChI=1S/C12H9BrFN3O/c1-17-3-2-9(16-17)7-18-12-10(13)4-8(6-15)5-11(12)14/h2-5H,7H2,1H3
InChIKeyFIKPFZOSKKIBFO-UHFFFAOYSA-N
XLogP2.77
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile?
The IUPAC name of 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile (CID 176770438) is 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile.
What is the SMILES notation for 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile?
The canonical SMILES for 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile is Cn1ccc(COc2c(F)cc(C#N)cc2Br)n1.
What is the InChIKey of 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile?
The InChIKey is FIKPFZOSKKIBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O/c1-17-3-2-9(16-17)7-18-12-10(13)4-8(6-15)5-11(12)14/h2-5H,7H2,1H3.
What are the key properties of 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile?
3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile has a molecular weight of 310.13 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzonitrile is sourced from PubChem (CID 176770438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).