4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid

C20H20N2O7S — CID 2921494

IUPAC4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C20H20N2O7S/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)20(23)22(21-12)14-5-7-15(8-6-14)30(24,25)26/h5-11H,1-4H3,(H,24,25,26)
InChIKeyKFAXGKNLDAHABS-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.77
Rot. Bonds6

About 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid

4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid (PubChem CID 2921494) has the molecular formula C20H20N2O7S and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
PubChem CID2921494
Molecular FormulaC20H20N2O7S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid
SMILESCOc1cc(C=C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc(OC)c1OC
InChIInChI=1S/C20H20N2O7S/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)20(23)22(21-12)14-5-7-15(8-6-14)30(24,25)26/h5-11H,1-4H3,(H,24,25,26)
InChIKeyKFAXGKNLDAHABS-UHFFFAOYSA-N
XLogP2.77
TPSA114.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(4Z)-4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 135481584
[4-[(4E)-4-[[4-[3-[2,6-dimethoxy-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]phenoxy]propoxy]-3,5-dimethoxyphenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl] sulfite
CID 59894735
2-(3,4-dichlorophenyl)-5-methyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-3-one
CID 1021417
2-chloro-5-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzoic acid
CID 1104307
4-[(4Z)-4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135500273
4-[4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 135440744
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
4-[(4Z)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 5346783
4-[[3,5-dimethoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4686181
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid (CID 2921494) is 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid is COc1cc(C=C2C(=O)N(c3ccc(S(=O)(=O)O)cc3)N=C2C)cc(OC)c1OC.
What is the InChIKey of 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid?
The InChIKey is KFAXGKNLDAHABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7S/c1-12-16(9-13-10-17(27-2)19(29-4)18(11-13)28-3)20(23)22(21-12)14-5-7-15(8-6-14)30(24,25)26/h5-11H,1-4H3,(H,24,25,26).
What are the key properties of 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid?
4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid has a molecular weight of 432.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-oxo-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 2921494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).