4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

C17H15N3O4S — CID 135628141

IUPAC4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C17H15N3O4S/c1-11-16(10-12-2-6-14(21)7-3-12)17(22)20(19-11)13-4-8-15(9-5-13)25(18,23)24/h2-10,21H,1H3,(H2,18,23,24)/b16-10+
InChIKeyUDQKLEPTMOYRIR-MHWRWJLKSA-N
MW357.39 g/mol
LogP1.85
Rot. Bonds3

About 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (PubChem CID 135628141) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
PubChem CID135628141
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
SMILESCC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(O)cc1
InChIInChI=1S/C17H15N3O4S/c1-11-16(10-12-2-6-14(21)7-3-12)17(22)20(19-11)13-4-8-15(9-5-13)25(18,23)24/h2-10,21H,1H3,(H2,18,23,24)/b16-10+
InChIKeyUDQKLEPTMOYRIR-MHWRWJLKSA-N
XLogP1.85
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (CID 135628141) is 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(O)cc1.
What is the InChIKey of 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
The InChIKey is UDQKLEPTMOYRIR-MHWRWJLKSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-11-16(10-12-2-6-14(21)7-3-12)17(22)20(19-11)13-4-8-15(9-5-13)25(18,23)24/h2-10,21H,1H3,(H2,18,23,24)/b16-10+.
What are the key properties of 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?
4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide has a molecular weight of 357.39 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 135628141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).