sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one

C19H18N3NaO4S — CID 20700724

IUPACsodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc(SOO[O-])cc2)C(=O)/C1=C\c1ccc(N(C)C)cc1.[Na+]
InChIInChI=1S/C19H19N3O4S.Na/c1-13-18(12-14-4-6-15(7-5-14)21(2)3)19(23)22(20-13)16-8-10-17(11-9-16)27-26-25-24;/h4-12,24H,1-3H3;/q;+1/p-1/b18-12-;
InChIKeyFGRVHKRGEVKJEF-UWRQUICRSA-M
MW407.43 g/mol
LogP-0.21
Rot. Bonds6

About sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one

sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one (PubChem CID 20700724) has the molecular formula C19H18N3NaO4S and a molecular weight of 407.43 g/mol. Its IUPAC name is sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one.

Molecular Properties

Compound Namesodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one
PubChem CID20700724
Molecular FormulaC19H18N3NaO4S
Molecular Weight407.43 g/mol
Exact Mass407.09
IUPAC Namesodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one
SMILESCC1=NN(c2ccc(SOO[O-])cc2)C(=O)/C1=C\c1ccc(N(C)C)cc1.[Na+]
InChIInChI=1S/C19H19N3O4S.Na/c1-13-18(12-14-4-6-15(7-5-14)21(2)3)19(23)22(20-13)16-8-10-17(11-9-16)27-26-25-24;/h4-12,24H,1-3H3;/q;+1/p-1/b18-12-;
InChIKeyFGRVHKRGEVKJEF-UWRQUICRSA-M
XLogP-0.21
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
(4E)-4-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6372846
(4Z)-2-(4-iodophenyl)-5-methyl-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 1332271
2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 1102442
amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate
CID 18339059
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 2874094

Frequently Asked Questions

What is the IUPAC name of sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one?
The IUPAC name of sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one (CID 20700724) is sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one.
What is the SMILES notation for sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one?
The canonical SMILES for sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one is CC1=NN(c2ccc(SOO[O-])cc2)C(=O)/C1=C\c1ccc(N(C)C)cc1.[Na+].
What is the InChIKey of sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one?
The InChIKey is FGRVHKRGEVKJEF-UWRQUICRSA-M. The full InChI is InChI=1S/C19H19N3O4S.Na/c1-13-18(12-14-4-6-15(7-5-14)21(2)3)19(23)22(20-13)16-8-10-17(11-9-16)27-26-25-24;/h4-12,24H,1-3H3;/q;+1/p-1/b18-12-;.
What are the key properties of sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one?
sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one has a molecular weight of 407.43 g/mol, XLogP of -0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one is sourced from PubChem (CID 20700724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).