amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate

C21H22N4O4S — CID 18339059

IUPACamino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)ON)cc2)C(=O)/C1=C\C=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N4O4S/c1-15-20(6-4-5-16-7-9-17(10-8-16)24(2)3)21(26)25(23-15)18-11-13-19(14-12-18)30(27,28)29-22/h4-14H,22H2,1-3H3/b5-4+,20-6-
InChIKeyTXDNKCSLAGGUPN-ZZLIIEFLSA-N
MW426.50 g/mol
LogP2.69
Rot. Bonds6

About amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate

amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate (PubChem CID 18339059) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate.

Molecular Properties

Compound Nameamino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate
PubChem CID18339059
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Nameamino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate
SMILESCC1=NN(c2ccc(S(=O)(=O)ON)cc2)C(=O)/C1=C\C=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C21H22N4O4S/c1-15-20(6-4-5-16-7-9-17(10-8-16)24(2)3)21(26)25(23-15)18-11-13-19(14-12-18)30(27,28)29-22/h4-14H,22H2,1-3H3/b5-4+,20-6-
InChIKeyTXDNKCSLAGGUPN-ZZLIIEFLSA-N
XLogP2.69
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.69
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
CID 101307897
(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120
4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
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
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
CID 71833163
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
sodium (4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-2-(4-oxidoperoxysulfanylphenyl)pyrazol-3-one
CID 20700724
disodium;4-[5-methyl-4-[(E,3Z)-3-[3-methyl-5-oxo-1-(4-sulfonatophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonate
CID 5490855
(4E)-4-[[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 6372846

Frequently Asked Questions

What is the IUPAC name of amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate?
The IUPAC name of amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate (CID 18339059) is amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate.
What is the SMILES notation for amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate?
The canonical SMILES for amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate is CC1=NN(c2ccc(S(=O)(=O)ON)cc2)C(=O)/C1=C\C=C\c1ccc(N(C)C)cc1.
What is the InChIKey of amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate?
The InChIKey is TXDNKCSLAGGUPN-ZZLIIEFLSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-15-20(6-4-5-16-7-9-17(10-8-16)24(2)3)21(26)25(23-15)18-11-13-19(14-12-18)30(27,28)29-22/h4-14H,22H2,1-3H3/b5-4+,20-6-.
What are the key properties of amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate?
amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate has a molecular weight of 426.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate is sourced from PubChem (CID 18339059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).