1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

C28H23N5O4 — CID 55402904

IUPAC1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(CC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)c1=O
InChIInChI=1S/C28H23N5O4/c29-16-22-15-23(33(36)37)17-31(28(22)35)18-25(34)32-27(20-10-5-2-6-11-20)24-13-7-12-21(26(24)30-32)14-19-8-3-1-4-9-19/h1-6,8-11,14-15,17,24,27H,7,12-13,18H2/b21-14+
InChIKeyBDSNJTDBNJQSNN-KGENOOAVSA-N
MW493.52 g/mol
LogP4.45
Rot. Bonds5

About 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 55402904) has the molecular formula C28H23N5O4 and a molecular weight of 493.52 g/mol. Its IUPAC name is 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID55402904
Molecular FormulaC28H23N5O4
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(CC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)c1=O
InChIInChI=1S/C28H23N5O4/c29-16-22-15-23(33(36)37)17-31(28(22)35)18-25(34)32-27(20-10-5-2-6-11-20)24-13-7-12-21(26(24)30-32)14-19-8-3-1-4-9-19/h1-6,8-11,14-15,17,24,27H,7,12-13,18H2/b21-14+
InChIKeyBDSNJTDBNJQSNN-KGENOOAVSA-N
XLogP4.45
TPSA121.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile with MolForge

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Related Compounds

[(7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-chloro-3-nitrophenyl)methanone
CID 6147333
1-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7290470
1-[(3S,3aS)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7072689
(7Z)-2-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole
CID 46859219
1-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(ethylamino)ethanone
CID 7987340
1-[2-[(3R,3aR,7Z)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 100837488
2-[(3R,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid
CID 25358661
2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]-6-nitrobenzoic acid
CID 25358667
3-[2-[(7Z)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-methyl-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 166346480
[2-[(3S,3aR,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] acetate
CID 9119320
[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-chlorophenyl)methanone
CID 6512793
4-[(3S,3aS,7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazole-2-carbonyl]benzenesulfonic acid
CID 93017046

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 55402904) is 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cn(CC(=O)N2N=C3/C(=C/c4ccccc4)CCCC3C2c2ccccc2)c1=O.
What is the InChIKey of 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is BDSNJTDBNJQSNN-KGENOOAVSA-N. The full InChI is InChI=1S/C28H23N5O4/c29-16-22-15-23(33(36)37)17-31(28(22)35)18-25(34)32-27(20-10-5-2-6-11-20)24-13-7-12-21(26(24)30-32)14-19-8-3-1-4-9-19/h1-6,8-11,14-15,17,24,27H,7,12-13,18H2/b21-14+.
What are the key properties of 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 493.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(7E)-7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 55402904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).