ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

C26H35N9O2 — CID 135983883

IUPACethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCCCC(CC)c1nnc2c(/N=N/c3c(C(=O)OCC)cnn3-c3ccccn3)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C26H35N9O2/c1-7-10-13-17(8-2)22-30-32-24-20(21(26(4,5)6)33-35(22)24)29-31-23-18(25(36)37-9-3)16-28-34(23)19-14-11-12-15-27-19/h11-12,14-17,33H,7-10,13H2,1-6H3/b31-29+
InChIKeyNTKBXVLOPZCSCD-OWWNRXNESA-N
MW505.63 g/mol
LogP6.21
Rot. Bonds10

About ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate

ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 135983883) has the molecular formula C26H35N9O2 and a molecular weight of 505.63 g/mol. Its IUPAC name is ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID135983883
Molecular FormulaC26H35N9O2
Molecular Weight505.63 g/mol
Exact Mass505.29
IUPAC Nameethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCCCCC(CC)c1nnc2c(/N=N/c3c(C(=O)OCC)cnn3-c3ccccn3)c(C(C)(C)C)[nH]n12
InChIInChI=1S/C26H35N9O2/c1-7-10-13-17(8-2)22-30-32-24-20(21(26(4,5)6)33-35(22)24)29-31-23-18(25(36)37-9-3)16-28-34(23)19-14-11-12-15-27-19/h11-12,14-17,33H,7-10,13H2,1-6H3/b31-29+
InChIKeyNTKBXVLOPZCSCD-OWWNRXNESA-N
XLogP6.21
TPSA127.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.63
LogP ≤ 56.21
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-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate (CID 135983883) is ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is CCCCC(CC)c1nnc2c(/N=N/c3c(C(=O)OCC)cnn3-c3ccccn3)c(C(C)(C)C)[nH]n12.
What is the InChIKey of ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is NTKBXVLOPZCSCD-OWWNRXNESA-N. The full InChI is InChI=1S/C26H35N9O2/c1-7-10-13-17(8-2)22-30-32-24-20(21(26(4,5)6)33-35(22)24)29-31-23-18(25(36)37-9-3)16-28-34(23)19-14-11-12-15-27-19/h11-12,14-17,33H,7-10,13H2,1-6H3/b31-29+.
What are the key properties of ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate?
ethyl 5-[(6-tert-butyl-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 505.63 g/mol, XLogP of 6.21, 10 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-3-heptan-3-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl)diazenyl]-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 135983883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).