ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C20H23N9O2 — CID 135983872

IUPACethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12
InChIInChI=1S/C20H23N9O2/c1-6-31-19(30)13-11-22-28(14-9-7-8-10-21-14)17(13)25-24-15-16(20(3,4)5)27-29-18(15)23-12(2)26-29/h7-11,27H,6H2,1-5H3/b25-24+
InChIKeyJPHCXYOKCSHCHW-OCOZRVBESA-N
MW421.47 g/mol
LogP3.84
Rot. Bonds5

About ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 135983872) has the molecular formula C20H23N9O2 and a molecular weight of 421.47 g/mol. Its IUPAC name is ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID135983872
Molecular FormulaC20H23N9O2
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Nameethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12
InChIInChI=1S/C20H23N9O2/c1-6-31-19(30)13-11-22-28(14-9-7-8-10-21-14)17(13)25-24-15-16(20(3,4)5)27-29-18(15)23-12(2)26-29/h7-11,27H,6H2,1-5H3/b25-24+
InChIKeyJPHCXYOKCSHCHW-OCOZRVBESA-N
XLogP3.84
TPSA127.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.84
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 ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 135983872) is ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(C(C)(C)C)[nH]n2nc(C)nc12.
What is the InChIKey of ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is JPHCXYOKCSHCHW-OCOZRVBESA-N. The full InChI is InChI=1S/C20H23N9O2/c1-6-31-19(30)13-11-22-28(14-9-7-8-10-21-14)17(13)25-24-15-16(20(3,4)5)27-29-18(15)23-12(2)26-29/h7-11,27H,6H2,1-5H3/b25-24+.
What are the key properties of ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-tert-butyl-2-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 135983872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).