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

C14H10N4O4S — CID 11970826

IUPAC4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1C=C(C#N)C#N
InChIInChI=1S/C14H10N4O4S/c1-9-13(6-10(7-15)8-16)14(19)18(17-9)11-2-4-12(5-3-11)23(20,21)22/h2-6,17H,1H3,(H,20,21,22)
InChIKeyPYSRJQYUAHWTEQ-UHFFFAOYSA-N
MW330.33 g/mol
LogP1.15
Rot. Bonds3

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

4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 11970826) has the molecular formula C14H10N4O4S and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
PubChem CID11970826
Molecular FormulaC14H10N4O4S
Molecular Weight330.33 g/mol
Exact Mass330.04
IUPAC Name4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1C=C(C#N)C#N
InChIInChI=1S/C14H10N4O4S/c1-9-13(6-10(7-15)8-16)14(19)18(17-9)11-2-4-12(5-3-11)23(20,21)22/h2-6,17H,1H3,(H,20,21,22)
InChIKeyPYSRJQYUAHWTEQ-UHFFFAOYSA-N
XLogP1.15
TPSA139.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 11970826) is 4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1C=C(C#N)C#N.
What is the InChIKey of 4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The InChIKey is PYSRJQYUAHWTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O4S/c1-9-13(6-10(7-15)8-16)14(19)18(17-9)11-2-4-12(5-3-11)23(20,21)22/h2-6,17H,1H3,(H,20,21,22).
What are the key properties of 4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 330.33 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dicyanoethenyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 11970826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).