(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate

C21H16N4O4 — CID 3430058

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H16N4O4/c1-13(23)17(11-22)18(26)12-29-21(28)19-15-9-5-6-10-16(15)20(27)25(24-19)14-7-3-2-4-8-14/h2-10H,12,23H2,1H3
InChIKeyUQCPNGCQHMOTCM-UHFFFAOYSA-N
MW388.38 g/mol
LogP1.87
Rot. Bonds5

About (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate

(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 3430058) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID3430058
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C21H16N4O4/c1-13(23)17(11-22)18(26)12-29-21(28)19-15-9-5-6-10-16(15)20(27)25(24-19)14-7-3-2-4-8-14/h2-10H,12,23H2,1H3
InChIKeyUQCPNGCQHMOTCM-UHFFFAOYSA-N
XLogP1.87
TPSA128.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3H-phthalazine-1-carboxylate
CID 136579625
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[(Z)-3-cyano-2-hydroxy-3-(1-methylbenzimidazol-2-yl)prop-2-enyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 135614457
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235
(4-amino-3-cyano-2-oxopent-3-enyl) 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
CID 4831219
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46606400
(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42965873

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate (CID 3430058) is (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate is CC(N)=C(C#N)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is UQCPNGCQHMOTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-13(23)17(11-22)18(26)12-29-21(28)19-15-9-5-6-10-16(15)20(27)25(24-19)14-7-3-2-4-8-14/h2-10H,12,23H2,1H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 3430058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).