3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C22H14N8O5S — CID 3019867

IUPAC3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2-n2[nH]c(C)c(C=C(C#N)C#N)c2=O)c(=O)c1C=C(C#N)C#N
InChIInChI=1S/C22H14N8O5S/c1-12-17(5-14(8-23)9-24)21(31)29(27-12)19-4-3-16(36(33,34)35)7-20(19)30-22(32)18(13(2)28-30)6-15(10-25)11-26/h3-7,27-28H,1-2H3,(H,33,34,35)
InChIKeyKZIOYTSRGDDEIP-UHFFFAOYSA-N
MW502.47 g/mol
LogP1.37
Rot. Bonds5

About 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 3019867) has the molecular formula C22H14N8O5S and a molecular weight of 502.47 g/mol. Its IUPAC name is 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
PubChem CID3019867
Molecular FormulaC22H14N8O5S
Molecular Weight502.47 g/mol
Exact Mass502.08
IUPAC Name3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2-n2[nH]c(C)c(C=C(C#N)C#N)c2=O)c(=O)c1C=C(C#N)C#N
InChIInChI=1S/C22H14N8O5S/c1-12-17(5-14(8-23)9-24)21(31)29(27-12)19-4-3-16(36(33,34)35)7-20(19)30-22(32)18(13(2)28-30)6-15(10-25)11-26/h3-7,27-28H,1-2H3,(H,33,34,35)
InChIKeyKZIOYTSRGDDEIP-UHFFFAOYSA-N
XLogP1.37
TPSA225.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(3Z)-2-amino-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)buta-1,3-diene-1,1,3-tricarbonitrile
CID 50885769
4-[5-methyl-4-[5-[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-1,3,4-trienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 54144280
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzene-1,4-disulfonic acid
CID 18972267
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CID 136768381
4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 18339050
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952
1-methyl-2,3-dihydroindole-5-sulfonic acid
CID 57117417
2-[[2-(2-chloro-5-sulfophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]diazenyl]-5-methylbenzenesulfonic acid
CID 135979706
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide
CID 71761640
3-(cyanomethyl)-4-methylbenzenesulfonic acid
CID 87317914
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The IUPAC name of 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 3019867) is 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2-n2[nH]c(C)c(C=C(C#N)C#N)c2=O)c(=O)c1C=C(C#N)C#N.
What is the InChIKey of 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The InChIKey is KZIOYTSRGDDEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N8O5S/c1-12-17(5-14(8-23)9-24)21(31)29(27-12)19-4-3-16(36(33,34)35)7-20(19)30-22(32)18(13(2)28-30)6-15(10-25)11-26/h3-7,27-28H,1-2H3,(H,33,34,35).
What are the key properties of 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 502.47 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 3019867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).