[5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C30H24N18O3 — CID 136628195

IUPAC[5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1nn2nc(C)c(/N=N/c3c(C(=O)OC(=O)c4cnn(-c5ccccn5)c4/N=N/c4c(C)nn5nc(C)[nH]c45)cnn3-c3ccccn3)c2[nH]1
InChIInChI=1S/C30H24N18O3/c1-15-23(27-35-17(3)43-47(27)41-15)37-39-25-19(13-33-45(25)21-9-5-7-11-31-21)29(49)51-30(50)20-14-34-46(22-10-6-8-12-32-22)26(20)40-38-24-16(2)42-48-28(24)36-18(4)44-48/h5-14H,1-4H3,(H,35,43)(H,36,44)/b39-37+,40-38+
InChIKeyRNOXSTFUTTXBOT-HVMBLDELSA-N
MW684.65 g/mol
LogP4.65
Rot. Bonds8

About [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

[5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 136628195) has the molecular formula C30H24N18O3 and a molecular weight of 684.65 g/mol. Its IUPAC name is [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID136628195
Molecular FormulaC30H24N18O3
Molecular Weight684.65 g/mol
Exact Mass684.23
IUPAC Name[5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1nn2nc(C)c(/N=N/c3c(C(=O)OC(=O)c4cnn(-c5ccccn5)c4/N=N/c4c(C)nn5nc(C)[nH]c45)cnn3-c3ccccn3)c2[nH]1
InChIInChI=1S/C30H24N18O3/c1-15-23(27-35-17(3)43-47(27)41-15)37-39-25-19(13-33-45(25)21-9-5-7-11-31-21)29(49)51-30(50)20-14-34-46(22-10-6-8-12-32-22)26(20)40-38-24-16(2)42-48-28(24)36-18(4)44-48/h5-14H,1-4H3,(H,35,43)(H,36,44)/b39-37+,40-38+
InChIKeyRNOXSTFUTTXBOT-HVMBLDELSA-N
XLogP4.65
TPSA246.19 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.65
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 136628195) is [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is Cc1nn2nc(C)c(/N=N/c3c(C(=O)OC(=O)c4cnn(-c5ccccn5)c4/N=N/c4c(C)nn5nc(C)[nH]c45)cnn3-c3ccccn3)c2[nH]1.
What is the InChIKey of [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is RNOXSTFUTTXBOT-HVMBLDELSA-N. The full InChI is InChI=1S/C30H24N18O3/c1-15-23(27-35-17(3)43-47(27)41-15)37-39-25-19(13-33-45(25)21-9-5-7-11-31-21)29(49)51-30(50)20-14-34-46(22-10-6-8-12-32-22)26(20)40-38-24-16(2)42-48-28(24)36-18(4)44-48/h5-14H,1-4H3,(H,35,43)(H,36,44)/b39-37+,40-38+.
What are the key properties of [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
[5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 684.65 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(2,6-dimethyl-1H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 136628195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).