2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile

C14H11N9O2S — CID 3416204

IUPAC2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1c(C#N)c(N)nc2c(/N=N/c3cccc([N+](=O)[O-])c3)c(N)nn12
InChIInChI=1S/C14H11N9O2S/c1-26-14-9(6-15)11(16)18-13-10(12(17)21-22(13)14)20-19-7-3-2-4-8(5-7)23(24)25/h2-5H,1H3,(H2,16,18)(H2,17,21)/b20-19+
InChIKeyNWUMNLBHCOXCNJ-FMQUCBEESA-N
MW369.37 g/mol
LogP2.81
Rot. Bonds4

About 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile

2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 3416204) has the molecular formula C14H11N9O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID3416204
Molecular FormulaC14H11N9O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCSc1c(C#N)c(N)nc2c(/N=N/c3cccc([N+](=O)[O-])c3)c(N)nn12
InChIInChI=1S/C14H11N9O2S/c1-26-14-9(6-15)11(16)18-13-10(12(17)21-22(13)14)20-19-7-3-2-4-8(5-7)23(24)25/h2-5H,1H3,(H2,16,18)(H2,17,21)/b20-19+
InChIKeyNWUMNLBHCOXCNJ-FMQUCBEESA-N
XLogP2.81
TPSA173.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.37
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(3-nitrophenyl)diazene
CID 10858607
3-[(3-nitrophenyl)diazenyl]aniline
CID 54370732
3-(aminomethyl)-6-[(3-nitrophenyl)diazenyl]benzene-1,2-dicarbonitrile
CID 139626752
2,5-diamino-7-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 136698398
[1-(2-iodophenyl)-3,5-dimethylpyrazol-4-yl]-(3-nitrophenyl)diazene
CID 27518071
2-amino-4-(3-methylphenyl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5209576
3-[(2-chloro-4-nitrophenyl)diazenyl]-7-(furan-2-yl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 101344419
2-amino-6-(2-methylphenyl)-4-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5230184
2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
2-amino-6-(3-nitrophenyl)-4-pyridin-4-ylpyridine-3-carbonitrile
CID 5254077
5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile
CID 102795667
5-amino-1-methyl-3-[(3-nitrophenyl)methyl]pyrazole-4-carbonitrile
CID 66991535

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 3416204) is 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile is CSc1c(C#N)c(N)nc2c(/N=N/c3cccc([N+](=O)[O-])c3)c(N)nn12.
What is the InChIKey of 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is NWUMNLBHCOXCNJ-FMQUCBEESA-N. The full InChI is InChI=1S/C14H11N9O2S/c1-26-14-9(6-15)11(16)18-13-10(12(17)21-22(13)14)20-19-7-3-2-4-8(5-7)23(24)25/h2-5H,1H3,(H2,16,18)(H2,17,21)/b20-19+.
What are the key properties of 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile?
2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 369.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-7-methylsulfanyl-3-[(3-nitrophenyl)diazenyl]pyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 3416204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).