3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

C22H24N8O7S2 — CID 59944695

IUPAC3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCc1nn(-c2cc(S(=O)(=O)O)ccc2SOOO)c(/N=N/c2ccc(N(C)C)cc2NC(=O)N(C)C)c1C#N
InChIInChI=1S/C22H24N8O7S2/c1-13-16(12-23)21(26-25-17-8-6-14(28(2)3)10-18(17)24-22(31)29(4)5)30(27-13)19-11-15(39(33,34)35)7-9-20(19)38-37-36-32/h6-11,32H,1-5H3,(H,24,31)(H,33,34,35)/b26-25+
InChIKeyUTEXPJPOPLXGRV-OCEACIFDSA-N
MW576.62 g/mol
LogP4.30
Rot. Bonds9

About 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid

3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (PubChem CID 59944695) has the molecular formula C22H24N8O7S2 and a molecular weight of 576.62 g/mol. Its IUPAC name is 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.

Molecular Properties

Compound Name3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
PubChem CID59944695
Molecular FormulaC22H24N8O7S2
Molecular Weight576.62 g/mol
Exact Mass576.12
IUPAC Name3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
SMILESCc1nn(-c2cc(S(=O)(=O)O)ccc2SOOO)c(/N=N/c2ccc(N(C)C)cc2NC(=O)N(C)C)c1C#N
InChIInChI=1S/C22H24N8O7S2/c1-13-16(12-23)21(26-25-17-8-6-14(28(2)3)10-18(17)24-22(31)29(4)5)30(27-13)19-11-15(39(33,34)35)7-9-20(19)38-37-36-32/h6-11,32H,1-5H3,(H,24,31)(H,33,34,35)/b26-25+
InChIKeyUTEXPJPOPLXGRV-OCEACIFDSA-N
XLogP4.30
TPSA194.97 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The IUPAC name of 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid (CID 59944695) is 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid.
What is the SMILES notation for 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The canonical SMILES for 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is Cc1nn(-c2cc(S(=O)(=O)O)ccc2SOOO)c(/N=N/c2ccc(N(C)C)cc2NC(=O)N(C)C)c1C#N.
What is the InChIKey of 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
The InChIKey is UTEXPJPOPLXGRV-OCEACIFDSA-N. The full InChI is InChI=1S/C22H24N8O7S2/c1-13-16(12-23)21(26-25-17-8-6-14(28(2)3)10-18(17)24-22(31)29(4)5)30(27-13)19-11-15(39(33,34)35)7-9-20(19)38-37-36-32/h6-11,32H,1-5H3,(H,24,31)(H,33,34,35)/b26-25+.
What are the key properties of 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid?
3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid has a molecular weight of 576.62 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyano-5-[[4-(dimethylamino)-2-(dimethylcarbamoylamino)phenyl]diazenyl]-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfonic acid is sourced from PubChem (CID 59944695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).