5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile

C14H11N11 — CID 136643861

IUPAC5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile
SMILESCc1[nH]n2c(C)nnc2c1/N=N/c1c(C#N)cnn1-c1cccnn1
InChIInChI=1S/C14H11N11/c1-8-12(14-22-18-9(2)24(14)23-8)20-21-13-10(6-15)7-17-25(13)11-4-3-5-16-19-11/h3-5,7,23H,1-2H3/b21-20+
InChIKeyKIBUEYUVQBDFQC-QZQOTICOSA-N
MW333.32 g/mol
LogP1.94
Rot. Bonds3

About 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile

5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile (PubChem CID 136643861) has the molecular formula C14H11N11 and a molecular weight of 333.32 g/mol. Its IUPAC name is 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile
PubChem CID136643861
Molecular FormulaC14H11N11
Molecular Weight333.32 g/mol
Exact Mass333.12
IUPAC Name5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile
SMILESCc1[nH]n2c(C)nnc2c1/N=N/c1c(C#N)cnn1-c1cccnn1
InChIInChI=1S/C14H11N11/c1-8-12(14-22-18-9(2)24(14)23-8)20-21-13-10(6-15)7-17-25(13)11-4-3-5-16-19-11/h3-5,7,23H,1-2H3/b21-20+
InChIKeyKIBUEYUVQBDFQC-QZQOTICOSA-N
XLogP1.94
TPSA138.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile (CID 136643861) is 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile is Cc1[nH]n2c(C)nnc2c1/N=N/c1c(C#N)cnn1-c1cccnn1.
What is the InChIKey of 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile?
The InChIKey is KIBUEYUVQBDFQC-QZQOTICOSA-N. The full InChI is InChI=1S/C14H11N11/c1-8-12(14-22-18-9(2)24(14)23-8)20-21-13-10(6-15)7-17-25(13)11-4-3-5-16-19-11/h3-5,7,23H,1-2H3/b21-20+.
What are the key properties of 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile?
5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile has a molecular weight of 333.32 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,6-dimethyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridazin-3-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 136643861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).