[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C23H25N3O4S — CID 2494695

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H25N3O4S/c1-17-22(18(2)26(24-17)20-10-6-5-7-11-20)13-14-23(27)30-16-19-9-8-12-21(15-19)31(28,29)25(3)4/h5-15H,16H2,1-4H3/b14-13+
InChIKeyLMCKWTCVCCGGCB-BUHFOSPRSA-N
MW439.54 g/mol
LogP3.50
Rot. Bonds7

About [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 2494695) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID2494695
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C23H25N3O4S/c1-17-22(18(2)26(24-17)20-10-6-5-7-11-20)13-14-23(27)30-16-19-9-8-12-21(15-19)31(28,29)25(3)4/h5-15H,16H2,1-4H3/b14-13+
InChIKeyLMCKWTCVCCGGCB-BUHFOSPRSA-N
XLogP3.50
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 26289208
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2518069
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3-fluorophenyl)prop-2-enoate
CID 6213055
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 71953038
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 16589205
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 55326475
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316187
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 4843429

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 2494695) is [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is LMCKWTCVCCGGCB-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-17-22(18(2)26(24-17)20-10-6-5-7-11-20)13-14-23(27)30-16-19-9-8-12-21(15-19)31(28,29)25(3)4/h5-15H,16H2,1-4H3/b14-13+.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 439.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2494695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).