(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide

C22H21N5O3S — CID 2000944

IUPAC(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H21N5O3S/c1-24-22(28)17(14-23)12-18-15-27(19-9-5-4-6-10-19)25-21(18)16-8-7-11-20(13-16)31(29,30)26(2)3/h4-13,15H,1-3H3,(H,24,28)/b17-12+
InChIKeyRIWNNFOFCTYQPA-SFQUDFHCSA-N
MW435.51 g/mol
LogP2.44
Rot. Bonds6

About (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide

(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide (PubChem CID 2000944) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
PubChem CID2000944
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC Name(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H21N5O3S/c1-24-22(28)17(14-23)12-18-15-27(19-9-5-4-6-10-19)25-21(18)16-8-7-11-20(13-16)31(29,30)26(2)3/h4-13,15H,1-3H3,(H,24,28)/b17-12+
InChIKeyRIWNNFOFCTYQPA-SFQUDFHCSA-N
XLogP2.44
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(Z)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18806526
acetic acid;(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 45128456
ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4700833
ethyl (Z)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6193239
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549
(E)-2-cyano-3-[3-[4-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 6056244
(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 18806399
(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806551
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384864
2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700640
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide (CID 2000944) is (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide?
The InChIKey is RIWNNFOFCTYQPA-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-24-22(28)17(14-23)12-18-15-27(19-9-5-4-6-10-19)25-21(18)16-8-7-11-20(13-16)31(29,30)26(2)3/h4-13,15H,1-3H3,(H,24,28)/b17-12+.
What are the key properties of (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide?
(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide has a molecular weight of 435.51 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 2000944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).