2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid

C28H28N10O9S2 — CID 135626013

IUPAC2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)[nH]n3nc(CCCOc4ccc([N+](=O)[O-])cc4)nc23)c1C#N
InChIInChI=1S/C28H28N10O9S2/c1-16-20(15-29)26(36(33-16)21-14-19(48(41,42)43)11-12-22(21)49(44,45)46)32-31-24-25(28(2,3)4)35-37-27(24)30-23(34-37)6-5-13-47-18-9-7-17(8-10-18)38(39)40/h7-12,14,35H,5-6,13H2,1-4H3,(H,41,42,43)(H,44,45,46)/b32-31+
InChIKeyGOGDEMXOPBPQKX-QNEJGDQOSA-N
MW712.73 g/mol
LogP4.55
Rot. Bonds11

About 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid

2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid (PubChem CID 135626013) has the molecular formula C28H28N10O9S2 and a molecular weight of 712.73 g/mol. Its IUPAC name is 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
PubChem CID135626013
Molecular FormulaC28H28N10O9S2
Molecular Weight712.73 g/mol
Exact Mass712.15
IUPAC Name2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid
SMILESCc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)[nH]n3nc(CCCOc4ccc([N+](=O)[O-])cc4)nc23)c1C#N
InChIInChI=1S/C28H28N10O9S2/c1-16-20(15-29)26(36(33-16)21-14-19(48(41,42)43)11-12-22(21)49(44,45)46)32-31-24-25(28(2,3)4)35-37-27(24)30-23(34-37)6-5-13-47-18-9-7-17(8-10-18)38(39)40/h7-12,14,35H,5-6,13H2,1-4H3,(H,41,42,43)(H,44,45,46)/b32-31+
InChIKeyGOGDEMXOPBPQKX-QNEJGDQOSA-N
XLogP4.55
TPSA273.42 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.73
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid (CID 135626013) is 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid is Cc1nn(-c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(/N=N/c2c(C(C)(C)C)[nH]n3nc(CCCOc4ccc([N+](=O)[O-])cc4)nc23)c1C#N.
What is the InChIKey of 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
The InChIKey is GOGDEMXOPBPQKX-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H28N10O9S2/c1-16-20(15-29)26(36(33-16)21-14-19(48(41,42)43)11-12-22(21)49(44,45)46)32-31-24-25(28(2,3)4)35-37-27(24)30-23(34-37)6-5-13-47-18-9-7-17(8-10-18)38(39)40/h7-12,14,35H,5-6,13H2,1-4H3,(H,41,42,43)(H,44,45,46)/b32-31+.
What are the key properties of 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid?
2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid has a molecular weight of 712.73 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[6-tert-butyl-2-[3-(4-nitrophenoxy)propyl]-5H-pyrazolo[1,5-b][1,2,4]triazol-7-yl]diazenyl]-4-cyano-3-methylpyrazol-1-yl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 135626013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).