4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid

C17H13N11O4S — CID 163454388

IUPAC4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid
SMILESCc1nn(-c2nc(=O)[nH]c(=O)[nH]2)c(N)c1/N=N/c1c(C#N)cnn1-c1ccc(S(=O)O)cc1
InChIInChI=1S/C17H13N11O4S/c1-8-12(13(19)28(26-8)15-21-16(29)23-17(30)22-15)24-25-14-9(6-18)7-20-27(14)10-2-4-11(5-3-10)33(31)32/h2-5,7H,19H2,1H3,(H,31,32)(H2,21,22,23,29,30)/b25-24+
InChIKeyQULCDNVKVFOJQW-OCOZRVBESA-N
MW467.43 g/mol
LogP0.59
Rot. Bonds5

About 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid

4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid (PubChem CID 163454388) has the molecular formula C17H13N11O4S and a molecular weight of 467.43 g/mol. Its IUPAC name is 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid
PubChem CID163454388
Molecular FormulaC17H13N11O4S
Molecular Weight467.43 g/mol
Exact Mass467.09
IUPAC Name4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid
SMILESCc1nn(-c2nc(=O)[nH]c(=O)[nH]2)c(N)c1/N=N/c1c(C#N)cnn1-c1ccc(S(=O)O)cc1
InChIInChI=1S/C17H13N11O4S/c1-8-12(13(19)28(26-8)15-21-16(29)23-17(30)22-15)24-25-14-9(6-18)7-20-27(14)10-2-4-11(5-3-10)33(31)32/h2-5,7H,19H2,1H3,(H,31,32)(H2,21,22,23,29,30)/b25-24+
InChIKeyQULCDNVKVFOJQW-OCOZRVBESA-N
XLogP0.59
TPSA226.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.43
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid?
The IUPAC name of 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid (CID 163454388) is 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid.
What is the SMILES notation for 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid?
The canonical SMILES for 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid is Cc1nn(-c2nc(=O)[nH]c(=O)[nH]2)c(N)c1/N=N/c1c(C#N)cnn1-c1ccc(S(=O)O)cc1.
What is the InChIKey of 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid?
The InChIKey is QULCDNVKVFOJQW-OCOZRVBESA-N. The full InChI is InChI=1S/C17H13N11O4S/c1-8-12(13(19)28(26-8)15-21-16(29)23-17(30)22-15)24-25-14-9(6-18)7-20-27(14)10-2-4-11(5-3-10)33(31)32/h2-5,7H,19H2,1H3,(H,31,32)(H2,21,22,23,29,30)/b25-24+.
What are the key properties of 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid?
4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid has a molecular weight of 467.43 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[5-amino-1-(4,6-dioxo-1H-1,3,5-triazin-2-yl)-3-methylpyrazol-4-yl]diazenyl]-4-cyanopyrazol-1-yl]benzenesulfinic acid is sourced from PubChem (CID 163454388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).