potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate

C21H22KN3O6S — CID 59954006

IUPACpotassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2COO)cc1.[K+]
InChIInChI=1S/C21H23N3O6S.K/c1-3-23(4-2)16-7-5-15(6-8-16)13-19-20(14-30-26)22-24(21(19)25)17-9-11-18(12-10-17)31(27,28)29;/h5-13,26H,3-4,14H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyOZCYRMFVHSFDEW-UHFFFAOYSA-M
MW483.59 g/mol
LogP-0.28
Rot. Bonds8

About potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate

potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate (PubChem CID 59954006) has the molecular formula C21H22KN3O6S and a molecular weight of 483.59 g/mol. Its IUPAC name is potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate
PubChem CID59954006
Molecular FormulaC21H22KN3O6S
Molecular Weight483.59 g/mol
Exact Mass483.09
IUPAC Namepotassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate
SMILESCCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2COO)cc1.[K+]
InChIInChI=1S/C21H23N3O6S.K/c1-3-23(4-2)16-7-5-15(6-8-16)13-19-20(14-30-26)22-24(21(19)25)17-9-11-18(12-10-17)31(27,28)29;/h5-13,26H,3-4,14H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyOZCYRMFVHSFDEW-UHFFFAOYSA-M
XLogP-0.28
TPSA122.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[4-(diethylamino)phenyl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 3640642
4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one
CID 54550339
5-tert-butyl-4-[[4-(diethylamino)phenyl]methylidene]-2-phenylpyrazol-3-one
CID 76636223
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
4-[(4E)-5-oxo-4-[[4-[2-[4-[(E)-[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
CID 59894717
4-[5-oxo-4-[[4-[2-[4-[[5-oxo-3-propyl-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]ethoxy]phenyl]methylidene]-3-propylpyrazol-1-yl]benzenesulfonic acid
CID 72590189
2-chloro-5-[(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7123048
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
(4E)-4-[[4-(diethylamino)phenyl]methylidene]-5-(oxiran-2-yl)-2-phenylpyrazol-3-one
CID 172997298
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 2874094
methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 6377871

Frequently Asked Questions

What is the IUPAC name of potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate?
The IUPAC name of potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate (CID 59954006) is potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate?
The canonical SMILES for potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate is CCN(CC)c1ccc(C=C2C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2COO)cc1.[K+].
What is the InChIKey of potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate?
The InChIKey is OZCYRMFVHSFDEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N3O6S.K/c1-3-23(4-2)16-7-5-15(6-8-16)13-19-20(14-30-26)22-24(21(19)25)17-9-11-18(12-10-17)31(27,28)29;/h5-13,26H,3-4,14H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate?
potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate has a molecular weight of 483.59 g/mol, XLogP of -0.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[4-[[4-(diethylamino)phenyl]methylidene]-3-(hydroperoxymethyl)-5-oxopyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 59954006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).