4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid

C15H12N2O4S2 — CID 18339045

IUPAC4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C15H12N2O4S2/c1-10-14(9-12-3-2-8-22-12)15(18)17(16-10)11-4-6-13(7-5-11)23(19,20)21/h2-9H,1H3,(H,19,20,21)/b14-9-
InChIKeyDIEMOAZREMWVJT-ZROIWOOFSA-N
MW348.41 g/mol
LogP2.80
Rot. Bonds3

About 4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid

4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid (PubChem CID 18339045) has the molecular formula C15H12N2O4S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid
PubChem CID18339045
Molecular FormulaC15H12N2O4S2
Molecular Weight348.41 g/mol
Exact Mass348.02
IUPAC Name4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid
SMILESCC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1cccs1
InChIInChI=1S/C15H12N2O4S2/c1-10-14(9-12-3-2-8-22-12)15(18)17(16-10)11-4-6-13(7-5-11)23(19,20)21/h2-9H,1H3,(H,19,20,21)/b14-9-
InChIKeyDIEMOAZREMWVJT-ZROIWOOFSA-N
XLogP2.80
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid (CID 18339045) is 4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid is CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)/C1=C\c1cccs1.
What is the InChIKey of 4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is DIEMOAZREMWVJT-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H12N2O4S2/c1-10-14(9-12-3-2-8-22-12)15(18)17(16-10)11-4-6-13(7-5-11)23(19,20)21/h2-9H,1H3,(H,19,20,21)/b14-9-.
What are the key properties of 4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid?
4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 348.41 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 18339045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).