3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine

C16H11FN4 — CID 59797153

IUPAC3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine
SMILES[C-]#[N+]c1cc2c(/C=C/c3cccc(F)c3)nn(C)c2cn1
InChIInChI=1S/C16H11FN4/c1-18-16-9-13-14(20-21(2)15(13)10-19-16)7-6-11-4-3-5-12(17)8-11/h3-10H,2H3/b7-6+
InChIKeyYOBDMIVEEMEGBE-VOTSOKGWSA-N
MW278.29 g/mol
LogP3.83
Rot. Bonds2

About 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine

3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine (PubChem CID 59797153) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine
PubChem CID59797153
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine
SMILES[C-]#[N+]c1cc2c(/C=C/c3cccc(F)c3)nn(C)c2cn1
InChIInChI=1S/C16H11FN4/c1-18-16-9-13-14(20-21(2)15(13)10-19-16)7-6-11-4-3-5-12(17)8-11/h3-10H,2H3/b7-6+
InChIKeyYOBDMIVEEMEGBE-VOTSOKGWSA-N
XLogP3.83
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine (CID 59797153) is 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine is [C-]#[N+]c1cc2c(/C=C/c3cccc(F)c3)nn(C)c2cn1.
What is the InChIKey of 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine?
The InChIKey is YOBDMIVEEMEGBE-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H11FN4/c1-18-16-9-13-14(20-21(2)15(13)10-19-16)7-6-11-4-3-5-12(17)8-11/h3-10H,2H3/b7-6+.
What are the key properties of 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine?
3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine has a molecular weight of 278.29 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine is sourced from PubChem (CID 59797153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).