5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile

C16H19N9 — CID 136645827

IUPAC5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile
SMILESC=C(C)c1[nH]n2nc(C)nc2c1/N=N/c1n[nH]c(C(C)(C)C)c1C#N
InChIInChI=1S/C16H19N9/c1-8(2)11-12(15-18-9(3)23-25(15)24-11)19-21-14-10(7-17)13(20-22-14)16(4,5)6/h24H,1H2,2-6H3,(H,20,22)/b21-19+
InChIKeyUIUVMOSIZSXGTN-XUTLUUPISA-N
MW337.39 g/mol
LogP3.71
Rot. Bonds3

About 5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile

5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 136645827) has the molecular formula C16H19N9 and a molecular weight of 337.39 g/mol. Its IUPAC name is 5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile
PubChem CID136645827
Molecular FormulaC16H19N9
Molecular Weight337.39 g/mol
Exact Mass337.18
IUPAC Name5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile
SMILESC=C(C)c1[nH]n2nc(C)nc2c1/N=N/c1n[nH]c(C(C)(C)C)c1C#N
InChIInChI=1S/C16H19N9/c1-8(2)11-12(15-18-9(3)23-25(15)24-11)19-21-14-10(7-17)13(20-22-14)16(4,5)6/h24H,1H2,2-6H3,(H,20,22)/b21-19+
InChIKeyUIUVMOSIZSXGTN-XUTLUUPISA-N
XLogP3.71
TPSA123.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile (CID 136645827) is 5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile is C=C(C)c1[nH]n2nc(C)nc2c1/N=N/c1n[nH]c(C(C)(C)C)c1C#N.
What is the InChIKey of 5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is UIUVMOSIZSXGTN-XUTLUUPISA-N. The full InChI is InChI=1S/C16H19N9/c1-8(2)11-12(15-18-9(3)23-25(15)24-11)19-21-14-10(7-17)13(20-22-14)16(4,5)6/h24H,1H2,2-6H3,(H,20,22)/b21-19+.
What are the key properties of 5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile?
5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 337.39 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(2-methyl-6-prop-1-en-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 136645827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).