ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate

C26H26N4O4S — CID 2025355

IUPACethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C26H26N4O4S/c1-2-34-26(31)21(18-27)16-22-19-30(23-11-5-3-6-12-23)28-25(22)20-10-9-13-24(17-20)35(32,33)29-14-7-4-8-15-29/h3,5-6,9-13,16-17,19H,2,4,7-8,14-15H2,1H3/b21-16-
InChIKeyJGFZHOOLIIILOG-PGMHBOJBSA-N
MW490.59 g/mol
LogP4.18
Rot. Bonds7

About ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate

ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 2025355) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
PubChem CID2025355
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Nameethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C26H26N4O4S/c1-2-34-26(31)21(18-27)16-22-19-30(23-11-5-3-6-12-23)28-25(22)20-10-9-13-24(17-20)35(32,33)29-14-7-4-8-15-29/h3,5-6,9-13,16-17,19H,2,4,7-8,14-15H2,1H3/b21-16-
InChIKeyJGFZHOOLIIILOG-PGMHBOJBSA-N
XLogP4.18
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.18
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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Launch Full Analysis

Related Compounds

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
2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700640
(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806551
ethyl 1-[3-[4-[(Z)-2-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 18806649
(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806507
(E)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 2013769
ethyl 1-[3-[4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 6193356
ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 4699800
2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3823160
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 98169051

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate (CID 2025355) is ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is JGFZHOOLIIILOG-PGMHBOJBSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-2-34-26(31)21(18-27)16-22-19-30(23-11-5-3-6-12-23)28-25(22)20-10-9-13-24(17-20)35(32,33)29-14-7-4-8-15-29/h3,5-6,9-13,16-17,19H,2,4,7-8,14-15H2,1H3/b21-16-.
What are the key properties of ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 490.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2025355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).