4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine

C24H23ClN4O4S — CID 74934685

IUPAC4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine
SMILESCC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1=Cc1ccc(N(C)C)cc1.c1ccncc1
InChIInChI=1S/C19H18ClN3O4S.C5H5N/c1-12-16(10-13-4-6-14(7-5-13)22(2)3)19(24)23(21-12)18-11-15(28(25,26)27)8-9-17(18)20;1-2-4-6-5-3-1/h4-11H,1-3H3,(H,25,26,27);1-5H
InChIKeyQSDDEYWXMYHROH-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.54
Rot. Bonds4

About 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine

4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine (PubChem CID 74934685) has the molecular formula C24H23ClN4O4S and a molecular weight of 498.99 g/mol. Its IUPAC name is 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine.

Molecular Properties

Compound Name4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine
PubChem CID74934685
Molecular FormulaC24H23ClN4O4S
Molecular Weight498.99 g/mol
Exact Mass498.11
IUPAC Name4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine
SMILESCC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1=Cc1ccc(N(C)C)cc1.c1ccncc1
InChIInChI=1S/C19H18ClN3O4S.C5H5N/c1-12-16(10-13-4-6-14(7-5-13)22(2)3)19(24)23(21-12)18-11-15(28(25,26)27)8-9-17(18)20;1-2-4-6-5-3-1/h4-11H,1-3H3,(H,25,26,27);1-5H
InChIKeyQSDDEYWXMYHROH-UHFFFAOYSA-N
XLogP4.54
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(2,5-dichlorophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 1102442
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
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
2-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methylidene]-5-methylpyrazol-3-one
CID 839737
2-chloro-5-[(4E)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1219874
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-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
(4E)-2-(3,4-dichlorophenyl)-4-[[4-[ethyl(methyl)amino]phenyl]methylidene]-5-methylpyrazol-3-one
CID 21214099
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
5-[(4E)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
CID 98438046

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine?
The IUPAC name of 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine (CID 74934685) is 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine.
What is the SMILES notation for 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine?
The canonical SMILES for 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine is CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1=Cc1ccc(N(C)C)cc1.c1ccncc1.
What is the InChIKey of 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine?
The InChIKey is QSDDEYWXMYHROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S.C5H5N/c1-12-16(10-13-4-6-14(7-5-13)22(2)3)19(24)23(21-12)18-11-15(28(25,26)27)8-9-17(18)20;1-2-4-6-5-3-1/h4-11H,1-3H3,(H,25,26,27);1-5H.
What are the key properties of 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine?
4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine has a molecular weight of 498.99 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid;pyridine is sourced from PubChem (CID 74934685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).