3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile

C11H8FN3O — CID 142313342

IUPAC3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile
SMILESCn1nc(F)c2cc(C(=O)CC#N)ccc21
InChIInChI=1S/C11H8FN3O/c1-15-9-3-2-7(10(16)4-5-13)6-8(9)11(12)14-15/h2-3,6H,4H2,1H3
InChIKeyFSNRYMIFSSUOBA-UHFFFAOYSA-N
MW217.20 g/mol
LogP1.81
Rot. Bonds2

About 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile

3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile (PubChem CID 142313342) has the molecular formula C11H8FN3O and a molecular weight of 217.20 g/mol. Its IUPAC name is 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile
PubChem CID142313342
Molecular FormulaC11H8FN3O
Molecular Weight217.20 g/mol
Exact Mass217.07
IUPAC Name3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile
SMILESCn1nc(F)c2cc(C(=O)CC#N)ccc21
InChIInChI=1S/C11H8FN3O/c1-15-9-3-2-7(10(16)4-5-13)6-8(9)11(12)14-15/h2-3,6H,4H2,1H3
InChIKeyFSNRYMIFSSUOBA-UHFFFAOYSA-N
XLogP1.81
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile (CID 142313342) is 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile is Cn1nc(F)c2cc(C(=O)CC#N)ccc21.
What is the InChIKey of 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile?
The InChIKey is FSNRYMIFSSUOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O/c1-15-9-3-2-7(10(16)4-5-13)6-8(9)11(12)14-15/h2-3,6H,4H2,1H3.
What are the key properties of 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile?
3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile has a molecular weight of 217.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-1-methylindazol-5-yl)-3-oxopropanenitrile is sourced from PubChem (CID 142313342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).