sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate

C21H18N3NaO6S — CID 101307897

IUPACsodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
SMILESCN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H19N3O6S.Na/c1-23(2)15-8-6-14(7-9-15)4-3-5-18-19(21(26)27)22-24(20(18)25)16-10-12-17(13-11-16)31(28,29)30;/h3-13H,1-2H3,(H,26,27)(H,28,29,30);/q;+1/p-1/b4-3+,18-5-;
InChIKeyQVPBHVXMAPJUMA-PQXOWKIQSA-M
MW463.45 g/mol
LogP-1.90
Rot. Bonds6

About sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate

sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate (PubChem CID 101307897) has the molecular formula C21H18N3NaO6S and a molecular weight of 463.45 g/mol. Its IUPAC name is sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namesodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
PubChem CID101307897
Molecular FormulaC21H18N3NaO6S
Molecular Weight463.45 g/mol
Exact Mass463.08
IUPAC Namesodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
SMILESCN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H19N3O6S.Na/c1-23(2)15-8-6-14(7-9-15)4-3-5-18-19(21(26)27)22-24(20(18)25)16-10-12-17(13-11-16)31(28,29)30;/h3-13H,1-2H3,(H,26,27)(H,28,29,30);/q;+1/p-1/b4-3+,18-5-;
InChIKeyQVPBHVXMAPJUMA-PQXOWKIQSA-M
XLogP-1.90
TPSA130.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
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
amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate
CID 18339059
4-[(E,3Z)-3-[3-carboxylato-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-oxido-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
CID 18724553
disodium;(4Z)-4-[3-(5-carboxylato-3-oxo-2-phenyl-1H-pyrazol-4-yl)prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 59924023
4-[3-carbamoyl-4-[(1E,3E,5E,7Z)-7-[3-carbamoyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]hepta-1,3,5-trienyl]-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 11388408
(4Z)-4-[(E)-3-[5-(dihydroxymethyl)-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59894120
4-[4-[3-[3-methoxycarbonyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-5-(methylperoxymethyl)-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 72583515
(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
CID 59038820
disodium;4-[3-methyl-4-[3-[3-methyl-5-oxido-1-(4-sulfophenyl)pyrazol-4-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzenesulfonate
CID 136918651
4-[5-methyl-4-[(3E,5E)-5-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]penta-1,3-dienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 91982156

Frequently Asked Questions

What is the IUPAC name of sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate?
The IUPAC name of sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate (CID 101307897) is sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate?
The canonical SMILES for sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate is CN(C)c1ccc(/C=C/C=C2\C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate?
The InChIKey is QVPBHVXMAPJUMA-PQXOWKIQSA-M. The full InChI is InChI=1S/C21H19N3O6S.Na/c1-23(2)15-8-6-14(7-9-15)4-3-5-18-19(21(26)27)22-24(20(18)25)16-10-12-17(13-11-16)31(28,29)30;/h3-13H,1-2H3,(H,26,27)(H,28,29,30);/q;+1/p-1/b4-3+,18-5-;.
What are the key properties of sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate?
sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate has a molecular weight of 463.45 g/mol, XLogP of -1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 101307897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).