2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

C24H21N7O3 — CID 169395618

IUPAC2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N7O3/c25-13-18-22(19(14-26)24(32)28-23(18)27)17-6-7-20(21(12-17)31(33)34)30-10-8-29(9-11-30)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2,(H3,27,28,32)
InChIKeyKZUZRFWGCPBFAT-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.60
Rot. Bonds5

About 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile

2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (PubChem CID 169395618) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
PubChem CID169395618
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N7O3/c25-13-18-22(19(14-26)24(32)28-23(18)27)17-6-7-20(21(12-17)31(33)34)30-10-8-29(9-11-30)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2,(H3,27,28,32)
InChIKeyKZUZRFWGCPBFAT-UHFFFAOYSA-N
XLogP2.60
TPSA156.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-nitrobenzonitrile
CID 39772326
4-(4-benzylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9187044
2-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15998527
3-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-5-pyridin-3-yl-1,2,4-oxadiazole
CID 46263686
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 24506718
3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)benzoic acid
CID 169393283
1-benzyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 168512953
4-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-nitrobenzonitrile
CID 27817412
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3916685
2-amino-4-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169395733
1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
CID 71651530

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile (CID 169395618) is 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is N#Cc1c(N)[nH]c(=O)c(C#N)c1-c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
The InChIKey is KZUZRFWGCPBFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c25-13-18-22(19(14-26)24(32)28-23(18)27)17-6-7-20(21(12-17)31(33)34)30-10-8-29(9-11-30)15-16-4-2-1-3-5-16/h1-7,12H,8-11,15H2,(H3,27,28,32).
What are the key properties of 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile?
2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile has a molecular weight of 455.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 169395618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).