1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile

C30H30N8O3 — CID 158890899

IUPAC1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#C/C(=C\c1ccc2[nH]ncc2c1)C(=O)N1CCCC1.N#CCC(=O)N1CCCC1.O=Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C15H14N4O.C8H6N2O.C7H10N2O/c16-9-12(15(20)19-5-1-2-6-19)7-11-3-4-14-13(8-11)10-17-18-14;11-5-6-1-2-8-7(3-6)4-9-10-8;8-4-3-7(10)9-5-1-2-6-9/h3-4,7-8,10H,1-2,5-6H2,(H,17,18);1-5H,(H,9,10);1-3,5-6H2/b12-7+;;
InChIKeyJEFLDBOKQFZLET-CURPJKDSSA-N
MW550.62 g/mol
LogP3.99
Rot. Bonds4

About 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile

1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile (PubChem CID 158890899) has the molecular formula C30H30N8O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile.

Molecular Properties

Compound Name1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile
PubChem CID158890899
Molecular FormulaC30H30N8O3
Molecular Weight550.62 g/mol
Exact Mass550.24
IUPAC Name1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile
SMILESN#C/C(=C\c1ccc2[nH]ncc2c1)C(=O)N1CCCC1.N#CCC(=O)N1CCCC1.O=Cc1ccc2[nH]ncc2c1
InChIInChI=1S/C15H14N4O.C8H6N2O.C7H10N2O/c16-9-12(15(20)19-5-1-2-6-19)7-11-3-4-14-13(8-11)10-17-18-14;11-5-6-1-2-8-7(3-6)4-9-10-8;8-4-3-7(10)9-5-1-2-6-9/h3-4,7-8,10H,1-2,5-6H2,(H,17,18);1-5H,(H,9,10);1-3,5-6H2/b12-7+;;
InChIKeyJEFLDBOKQFZLET-CURPJKDSSA-N
XLogP3.99
TPSA162.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide
CID 67207778
(E)-3-(1H-indol-6-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 71250195
(Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile
CID 167961084
ethanol;(E)-3-(4-fluorophenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 21179251
3-(4-methylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 4666203
(Z)-2-fluoro-3-(1H-indazol-5-yl)prop-2-enenitrile
CID 119090550
3-(4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 171130078
3-phenyl-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 72978662
N-[4-(2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl)phenyl]acetamide
CID 3959749
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenoxy]acetic acid
CID 27128701
3-(4-ethoxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4062293
3-(4-amino-3-methanimidoylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 123942612

Frequently Asked Questions

What is the IUPAC name of 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The IUPAC name of 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile (CID 158890899) is 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile.
What is the SMILES notation for 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The canonical SMILES for 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile is N#C/C(=C\c1ccc2[nH]ncc2c1)C(=O)N1CCCC1.N#CCC(=O)N1CCCC1.O=Cc1ccc2[nH]ncc2c1.
What is the InChIKey of 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile?
The InChIKey is JEFLDBOKQFZLET-CURPJKDSSA-N. The full InChI is InChI=1S/C15H14N4O.C8H6N2O.C7H10N2O/c16-9-12(15(20)19-5-1-2-6-19)7-11-3-4-14-13(8-11)10-17-18-14;11-5-6-1-2-8-7(3-6)4-9-10-8;8-4-3-7(10)9-5-1-2-6-9/h3-4,7-8,10H,1-2,5-6H2,(H,17,18);1-5H,(H,9,10);1-3,5-6H2/b12-7+;;.
What are the key properties of 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile?
1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile has a molecular weight of 550.62 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile is sourced from PubChem (CID 158890899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).