ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate

C21H21N3O4S — CID 67976021

IUPACethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C21H21N3O4S/c1-3-28-21(25)13-8-17-14-20(16-6-4-15(2)5-7-16)24(23-17)18-9-11-19(12-10-18)29(22,26)27/h4-14H,3H2,1-2H3,(H2,22,26,27)/b13-8+
InChIKeyDSKIKUIHPDDPDI-MDWZMJQESA-N
MW411.48 g/mol
LogP3.07
Rot. Bonds6

About ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate

ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate (PubChem CID 67976021) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate
PubChem CID67976021
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Nameethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C21H21N3O4S/c1-3-28-21(25)13-8-17-14-20(16-6-4-15(2)5-7-16)24(23-17)18-9-11-19(12-10-18)29(22,26)27/h4-14H,3H2,1-2H3,(H2,22,26,27)/b13-8+
InChIKeyDSKIKUIHPDDPDI-MDWZMJQESA-N
XLogP3.07
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
CID 69435721
ethyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate;methyl 5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 158834534
but-3-enoic acid;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174591748
4-[1-(4-methoxyphenyl)-3-propanoylpyrazol-5-yl]benzenesulfonamide
CID 162670996
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
CID 173010956
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411
3-[[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methoxy]propyl nitrate
CID 68818610
N-methyl-N-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanamide
CID 67663106
2-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetamide
CID 139817988
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
N-(3-chlorophenyl)-2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]-N-methylacetamide
CID 139817998
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139199317

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate (CID 67976021) is ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate?
The InChIKey is DSKIKUIHPDDPDI-MDWZMJQESA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-3-28-21(25)13-8-17-14-20(16-6-4-15(2)5-7-16)24(23-17)18-9-11-19(12-10-18)29(22,26)27/h4-14H,3H2,1-2H3,(H2,22,26,27)/b13-8+.
What are the key properties of ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate?
ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate has a molecular weight of 411.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]prop-2-enoate is sourced from PubChem (CID 67976021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).