4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide

C20H19N3O4S — CID 50887633

IUPAC4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
SMILESC=CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1
InChIInChI=1S/C20H19N3O4S/c1-3-12-27-17-8-4-15(5-9-17)13-19-14(2)22-23(20(19)24)16-6-10-18(11-7-16)28(21,25)26/h3-11,13H,1,12H2,2H3,(H2,21,25,26)/b19-13-
InChIKeyOEKUKZJIQQMZEP-UYRXBGFRSA-N
MW397.46 g/mol
LogP2.70
Rot. Bonds6

About 4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide

4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide (PubChem CID 50887633) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
PubChem CID50887633
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
SMILESC=CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1
InChIInChI=1S/C20H19N3O4S/c1-3-12-27-17-8-4-15(5-9-17)13-19-14(2)22-23(20(19)24)16-6-10-18(11-7-16)28(21,25)26/h3-11,13H,1,12H2,2H3,(H2,21,25,26)/b19-13-
InChIKeyOEKUKZJIQQMZEP-UYRXBGFRSA-N
XLogP2.70
TPSA102.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.70
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4Z)-3-methyl-5-oxo-4-[(4-phenoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide
CID 143348782
4-[(4Z)-4-[(3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346606
4-[(4Z)-4-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1364534
4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 21214520
4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7428603
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 1154578
4-[3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2881120
(4E)-5-methyl-2-phenyl-4-[(4-propoxyphenyl)methylidene]pyrazol-3-one
CID 19576301
(4Z)-5-methyl-2-(4-methylphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 5430044
(4Z)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6183110
4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 3118157

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide (CID 50887633) is 4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide is C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1.
What is the InChIKey of 4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide?
The InChIKey is OEKUKZJIQQMZEP-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-3-12-27-17-8-4-15(5-9-17)13-19-14(2)22-23(20(19)24)16-6-10-18(11-7-16)28(21,25)26/h3-11,13H,1,12H2,2H3,(H2,21,25,26)/b19-13-.
What are the key properties of 4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide?
4-[(4Z)-3-methyl-5-oxo-4-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide has a molecular weight of 397.46 g/mol, XLogP of 2.70, 6 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-[(4-prop-2-enoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 50887633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).