2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile

C29H18N8O3 — CID 71602917

IUPAC2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N
InChIInChI=1S/C29H18N8O3/c30-15-24-26(20-10-7-13-23(14-20)37(39)40)25(16-31)29(38)36(28(24)32)33-17-21-18-35(22-11-5-2-6-12-22)34-27(21)19-8-3-1-4-9-19/h1-14,17-18H,32H2/b33-17+
InChIKeyCFHQVZHVUJDMEV-ATZGPIRCSA-N
MW526.52 g/mol
LogP4.48
Rot. Bonds6

About 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile

2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile (PubChem CID 71602917) has the molecular formula C29H18N8O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile
PubChem CID71602917
Molecular FormulaC29H18N8O3
Molecular Weight526.52 g/mol
Exact Mass526.15
IUPAC Name2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile
SMILESN#Cc1c(-c2cccc([N+](=O)[O-])c2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N
InChIInChI=1S/C29H18N8O3/c30-15-24-26(20-10-7-13-23(14-20)37(39)40)25(16-31)29(38)36(28(24)32)33-17-21-18-35(22-11-5-2-6-12-22)34-27(21)19-8-3-1-4-9-19/h1-14,17-18H,32H2/b33-17+
InChIKeyCFHQVZHVUJDMEV-ATZGPIRCSA-N
XLogP4.48
TPSA168.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile (CID 71602917) is 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile is N#Cc1c(-c2cccc([N+](=O)[O-])c2)c(C#N)c(=O)n(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1N.
What is the InChIKey of 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile?
The InChIKey is CFHQVZHVUJDMEV-ATZGPIRCSA-N. The full InChI is InChI=1S/C29H18N8O3/c30-15-24-26(20-10-7-13-23(14-20)37(39)40)25(16-31)29(38)36(28(24)32)33-17-21-18-35(22-11-5-2-6-12-22)34-27(21)19-8-3-1-4-9-19/h1-14,17-18H,32H2/b33-17+.
What are the key properties of 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile?
2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile has a molecular weight of 526.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-(3-nitrophenyl)-6-oxopyridine-3,5-dicarbonitrile is sourced from PubChem (CID 71602917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).