1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile

C15H13N11 — CID 70646383

IUPAC1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile
SMILESCc1nn2c(C)nn(C)c2c1/N=N/c1c(C#N)cnn1-c1ncccn1
InChIInChI=1S/C15H13N11/c1-9-12(14-24(3)23-10(2)25(14)22-9)20-21-13-11(7-16)8-19-26(13)15-17-5-4-6-18-15/h4-6,8H,1-3H3/b21-20+
InChIKeyFARXJMXBCVCTFX-QZQOTICOSA-N
MW347.35 g/mol
LogP1.95
Rot. Bonds3

About 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile

1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile (PubChem CID 70646383) has the molecular formula C15H13N11 and a molecular weight of 347.35 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile
PubChem CID70646383
Molecular FormulaC15H13N11
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC Name1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile
SMILESCc1nn2c(C)nn(C)c2c1/N=N/c1c(C#N)cnn1-c1ncccn1
InChIInChI=1S/C15H13N11/c1-9-12(14-24(3)23-10(2)25(14)22-9)20-21-13-11(7-16)8-19-26(13)15-17-5-4-6-18-15/h4-6,8H,1-3H3/b21-20+
InChIKeyFARXJMXBCVCTFX-QZQOTICOSA-N
XLogP1.95
TPSA127.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.35
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile (CID 70646383) is 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile is Cc1nn2c(C)nn(C)c2c1/N=N/c1c(C#N)cnn1-c1ncccn1.
What is the InChIKey of 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile?
The InChIKey is FARXJMXBCVCTFX-QZQOTICOSA-N. The full InChI is InChI=1S/C15H13N11/c1-9-12(14-24(3)23-10(2)25(14)22-9)20-21-13-11(7-16)8-19-26(13)15-17-5-4-6-18-15/h4-6,8H,1-3H3/b21-20+.
What are the key properties of 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile?
1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile has a molecular weight of 347.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-5-[(1,3,6-trimethylpyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 70646383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).