ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate

C25H26N4O4S — CID 4700833

IUPACethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C25H26N4O4S/c1-4-28(5-2)34(31,32)23-14-10-11-19(16-23)24-21(15-20(17-26)25(30)33-6-3)18-29(27-24)22-12-8-7-9-13-22/h7-16,18H,4-6H2,1-3H3
InChIKeyRFMLZOWAAXBKAU-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.04
Rot. Bonds9

About ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate

ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 4700833) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID4700833
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Nameethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N(CC)CC)c1
InChIInChI=1S/C25H26N4O4S/c1-4-28(5-2)34(31,32)23-14-10-11-19(16-23)24-21(15-20(17-26)25(30)33-6-3)18-29(27-24)22-12-8-7-9-13-22/h7-16,18H,4-6H2,1-3H3
InChIKeyRFMLZOWAAXBKAU-UHFFFAOYSA-N
XLogP4.04
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6193239
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 4699800
ethyl (Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 18806133
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116
(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2000944
(Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18806526
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549
ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 18806649
ethyl (Z)-3-[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 22529219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate (CID 4700833) is ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate is CCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N(CC)CC)c1.
What is the InChIKey of ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is RFMLZOWAAXBKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-28(5-2)34(31,32)23-14-10-11-19(16-23)24-21(15-20(17-26)25(30)33-6-3)18-29(27-24)22-12-8-7-9-13-22/h7-16,18H,4-6H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate?
ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 478.57 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4700833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).