2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide

C27H27N5O3S — CID 4700640

IUPAC2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C27H27N5O3S/c1-2-14-29-27(33)22(19-28)17-23-20-32(24-11-5-3-6-12-24)30-26(23)21-10-9-13-25(18-21)36(34,35)31-15-7-4-8-16-31/h2-3,5-6,9-13,17-18,20H,1,4,7-8,14-16H2,(H,29,33)
InChIKeyDUFKYVWGYHTZKG-UHFFFAOYSA-N
MW501.61 g/mol
LogP3.92
Rot. Bonds8

About 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide

2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide (PubChem CID 4700640) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide
PubChem CID4700640
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C27H27N5O3S/c1-2-14-29-27(33)22(19-28)17-23-20-32(24-11-5-3-6-12-24)30-26(23)21-10-9-13-25(18-21)36(34,35)31-15-7-4-8-16-31/h2-3,5-6,9-13,17-18,20H,1,4,7-8,14-16H2,(H,29,33)
InChIKeyDUFKYVWGYHTZKG-UHFFFAOYSA-N
XLogP3.92
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549
(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806551
(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
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
(E)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 2013769
(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806507
(Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18818272
(E)-3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 18829970
acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)
CID 163330559
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4700609
2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4872744
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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide (CID 4700640) is 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide is C=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
The InChIKey is DUFKYVWGYHTZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-2-14-29-27(33)22(19-28)17-23-20-32(24-11-5-3-6-12-24)30-26(23)21-10-9-13-25(18-21)36(34,35)31-15-7-4-8-16-31/h2-3,5-6,9-13,17-18,20H,1,4,7-8,14-16H2,(H,29,33).
What are the key properties of 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide?
2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide has a molecular weight of 501.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 4700640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).