3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine

C53H33F2I2N19O2 — CID 158787791

IUPAC3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine
SMILESO=C(O)c1cc2c(/C=C/c3cccc(F)c3)n[nH]c2cn1.[C-]#[N+]c1cc2c(/C=C/c3cccc(F)c3)nn(C)c2cn1.[C-]#[N+]c1cc2c(I)[nH]nc2cn1.[C-]#[N+]c1cc2c(I)nn(C)c2cn1.[C-]#[N+]c1cc2cn[nH]c2cn1
InChIInChI=1S/C16H11FN4.C15H10FN3O2.C8H5IN4.C7H3IN4.C7H4N4/c1-18-16-9-13-14(20-21(2)15(13)10-19-16)7-6-11-4-3-5-12(17)8-11;16-10-3-1-2-9(6-10)4-5-12-11-7-13(15(20)21)17-8-14(11)19-18-12;1-10-7-3-5-6(4-11-7)13(2)12-8(5)9;1-9-6-2-4-5(3-10-6)11-12-7(4)8;1-8-7-2-5-3-10-11-6(5)4-9-7/h3-10H,2H3;1-8H,(H,18,19)(H,20,21);3-4H,2H3;2-3H,(H,11,12);2-4H,(H,10,11)/b7-6+;5-4+;;;
InChIKeyIRXBODIVSUCCCZ-IZSUWNJXSA-N
MW1259.78 g/mol
LogP12.54
Rot. Bonds5

About 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine

3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine (PubChem CID 158787791) has the molecular formula C53H33F2I2N19O2 and a molecular weight of 1259.78 g/mol. Its IUPAC name is 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine
PubChem CID158787791
Molecular FormulaC53H33F2I2N19O2
Molecular Weight1259.78 g/mol
Exact Mass1259.11
IUPAC Name3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine
SMILESO=C(O)c1cc2c(/C=C/c3cccc(F)c3)n[nH]c2cn1.[C-]#[N+]c1cc2c(/C=C/c3cccc(F)c3)nn(C)c2cn1.[C-]#[N+]c1cc2c(I)[nH]nc2cn1.[C-]#[N+]c1cc2c(I)nn(C)c2cn1.[C-]#[N+]c1cc2cn[nH]c2cn1
InChIInChI=1S/C16H11FN4.C15H10FN3O2.C8H5IN4.C7H3IN4.C7H4N4/c1-18-16-9-13-14(20-21(2)15(13)10-19-16)7-6-11-4-3-5-12(17)8-11;16-10-3-1-2-9(6-10)4-5-12-11-7-13(15(20)21)17-8-14(11)19-18-12;1-10-7-3-5-6(4-11-7)13(2)12-8(5)9;1-9-6-2-4-5(3-10-6)11-12-7(4)8;1-8-7-2-5-3-10-11-6(5)4-9-7/h3-10H,2H3;1-8H,(H,18,19)(H,20,21);3-4H,2H3;2-3H,(H,11,12);2-4H,(H,10,11)/b7-6+;5-4+;;;
InChIKeyIRXBODIVSUCCCZ-IZSUWNJXSA-N
XLogP12.54
TPSA240.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.78
LogP ≤ 512.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine with MolForge

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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;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine (CID 158787791) is 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine is O=C(O)c1cc2c(/C=C/c3cccc(F)c3)n[nH]c2cn1.[C-]#[N+]c1cc2c(/C=C/c3cccc(F)c3)nn(C)c2cn1.[C-]#[N+]c1cc2c(I)[nH]nc2cn1.[C-]#[N+]c1cc2c(I)nn(C)c2cn1.[C-]#[N+]c1cc2cn[nH]c2cn1.
What is the InChIKey of 3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is IRXBODIVSUCCCZ-IZSUWNJXSA-N. The full InChI is InChI=1S/C16H11FN4.C15H10FN3O2.C8H5IN4.C7H3IN4.C7H4N4/c1-18-16-9-13-14(20-21(2)15(13)10-19-16)7-6-11-4-3-5-12(17)8-11;16-10-3-1-2-9(6-10)4-5-12-11-7-13(15(20)21)17-8-14(11)19-18-12;1-10-7-3-5-6(4-11-7)13(2)12-8(5)9;1-9-6-2-4-5(3-10-6)11-12-7(4)8;1-8-7-2-5-3-10-11-6(5)4-9-7/h3-10H,2H3;1-8H,(H,18,19)(H,20,21);3-4H,2H3;2-3H,(H,11,12);2-4H,(H,10,11)/b7-6+;5-4+;;;.
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]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine?
3-[(E)-2-(3-fluorophenyl)ethenyl]-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 1259.78 g/mol, XLogP of 12.54, 5 rotatable bonds, 4 hydrogen bond donors, and 13 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;3-[(E)-2-(3-fluorophenyl)ethenyl]-1H-pyrazolo[3,4-c]pyridine-5-carboxylic acid;3-iodo-5-isocyano-1-methylpyrazolo[3,4-c]pyridine;3-iodo-5-isocyano-2H-pyrazolo[3,4-c]pyridine;5-isocyano-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 158787791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).