1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile

C15H11N7O2 — CID 108775297

IUPAC1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1Nc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C15H11N7O2/c1-21-15(11(8-16)9-17-21)18-14-6-5-13(19-20-14)10-3-2-4-12(7-10)22(23)24/h2-7,9H,1H3,(H,18,20)
InChIKeyLCSSTZXCAGZRGU-UHFFFAOYSA-N
MW321.30 g/mol
LogP2.40
Rot. Bonds4

About 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile

1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile (PubChem CID 108775297) has the molecular formula C15H11N7O2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
PubChem CID108775297
Molecular FormulaC15H11N7O2
Molecular Weight321.30 g/mol
Exact Mass321.10
IUPAC Name1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
SMILESCn1ncc(C#N)c1Nc1ccc(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C15H11N7O2/c1-21-15(11(8-16)9-17-21)18-14-6-5-13(19-20-14)10-3-2-4-12(7-10)22(23)24/h2-7,9H,1H3,(H,18,20)
InChIKeyLCSSTZXCAGZRGU-UHFFFAOYSA-N
XLogP2.40
TPSA122.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
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-(4-methylquinolin-2-yl)-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile
CID 108779237
4-acetyl-5-methyl-2-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carbonitrile
CID 108776482
methyl 4-cyano-2-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]furan-3-carboxylate
CID 108774245
methyl 3-hydroxy-4-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]benzoate
CID 136699981
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-4-nitrobenzamide
CID 79497143
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide
CID 79497144
N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide
CID 79496975
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
ethyl 5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]-1-quinolin-2-ylpyrazole-4-carboxylate
CID 108778941
N-[4-(morpholin-4-ylmethyl)phenyl]-6-(3-nitrophenyl)pyridazin-3-amine
CID 108773204
6-fluoro-N-[6-(3-nitrophenyl)pyridazin-3-yl]-1,3-benzothiazol-2-amine
CID 108775964
2-(3-nitrophenyl)pyridine-3,5-dicarbonitrile
CID 141046582

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile (CID 108775297) is 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile is Cn1ncc(C#N)c1Nc1ccc(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile?
The InChIKey is LCSSTZXCAGZRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O2/c1-21-15(11(8-16)9-17-21)18-14-6-5-13(19-20-14)10-3-2-4-12(7-10)22(23)24/h2-7,9H,1H3,(H,18,20).
What are the key properties of 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile?
1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile has a molecular weight of 321.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[6-(3-nitrophenyl)pyridazin-3-yl]amino]pyrazole-4-carbonitrile is sourced from PubChem (CID 108775297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).