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

C30H24N18O3 — CID 136643850

IUPAC[5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1nn2c(C)n[nH]c2c1/N=N/c1c(C(=O)OC(=O)c2cnn(-c3ccccn3)c2/N=N/c2c(C)nn3c(C)n[nH]c23)cnn1-c1ccccn1
InChIInChI=1S/C30H24N18O3/c1-15-23(27-41-35-17(3)45(27)43-15)37-39-25-19(13-33-47(25)21-9-5-7-11-31-21)29(49)51-30(50)20-14-34-48(22-10-6-8-12-32-22)26(20)40-38-24-16(2)44-46-18(4)36-42-28(24)46/h5-14,41-42H,1-4H3/b39-37+,40-38+
InChIKeyWTUHMBPQKIFZAL-HVMBLDELSA-N
MW684.65 g/mol
LogP4.65
Rot. Bonds8

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

[5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 136643850) has the molecular formula C30H24N18O3 and a molecular weight of 684.65 g/mol. Its IUPAC name is [5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID136643850
Molecular FormulaC30H24N18O3
Molecular Weight684.65 g/mol
Exact Mass684.23
IUPAC Name[5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1nn2c(C)n[nH]c2c1/N=N/c1c(C(=O)OC(=O)c2cnn(-c3ccccn3)c2/N=N/c2c(C)nn3c(C)n[nH]c23)cnn1-c1ccccn1
InChIInChI=1S/C30H24N18O3/c1-15-23(27-41-35-17(3)45(27)43-15)37-39-25-19(13-33-47(25)21-9-5-7-11-31-21)29(49)51-30(50)20-14-34-48(22-10-6-8-12-32-22)26(20)40-38-24-16(2)44-46-18(4)36-42-28(24)46/h5-14,41-42H,1-4H3/b39-37+,40-38+
InChIKeyWTUHMBPQKIFZAL-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-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of [5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 136643850) is [5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for [5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for [5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is Cc1nn2c(C)n[nH]c2c1/N=N/c1c(C(=O)OC(=O)c2cnn(-c3ccccn3)c2/N=N/c2c(C)nn3c(C)n[nH]c23)cnn1-c1ccccn1.
What is the InChIKey of [5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is WTUHMBPQKIFZAL-HVMBLDELSA-N. The full InChI is InChI=1S/C30H24N18O3/c1-15-23(27-41-35-17(3)45(27)43-15)37-39-25-19(13-33-47(25)21-9-5-7-11-31-21)29(49)51-30(50)20-14-34-48(22-10-6-8-12-32-22)26(20)40-38-24-16(2)44-46-18(4)36-42-28(24)46/h5-14,41-42H,1-4H3/b39-37+,40-38+.
What are the key properties of [5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
[5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][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-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carbonyl] 5-[(3,6-dimethyl-1H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 136643850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).