2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile

C11H8FN3 — CID 58540875

IUPAC2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2ccc(F)c(C#N)c2)cn1
InChIInChI=1S/C11H8FN3/c1-15-7-10(6-14-15)8-2-3-11(12)9(4-8)5-13/h2-4,6-7H,1H3
InChIKeyVCVJKHHAVPMHNA-UHFFFAOYSA-N
MW201.20 g/mol
LogP2.10
Rot. Bonds1

About 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile

2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 58540875) has the molecular formula C11H8FN3 and a molecular weight of 201.20 g/mol. Its IUPAC name is 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
PubChem CID58540875
Molecular FormulaC11H8FN3
Molecular Weight201.20 g/mol
Exact Mass201.07
IUPAC Name2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2ccc(F)c(C#N)c2)cn1
InChIInChI=1S/C11H8FN3/c1-15-7-10(6-14-15)8-2-3-11(12)9(4-8)5-13/h2-4,6-7H,1H3
InChIKeyVCVJKHHAVPMHNA-UHFFFAOYSA-N
XLogP2.10
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile?
The IUPAC name of 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile (CID 58540875) is 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile is Cn1cc(-c2ccc(F)c(C#N)c2)cn1.
What is the InChIKey of 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile?
The InChIKey is VCVJKHHAVPMHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3/c1-15-7-10(6-14-15)8-2-3-11(12)9(4-8)5-13/h2-4,6-7H,1H3.
What are the key properties of 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile?
2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile has a molecular weight of 201.20 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 58540875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).