(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide

C25H25N5O3S — CID 18806549

IUPAC(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C25H25N5O3S/c1-2-27-25(31)20(17-26)15-21-18-30(22-10-4-3-5-11-22)28-24(21)19-9-8-12-23(16-19)34(32,33)29-13-6-7-14-29/h3-5,8-12,15-16,18H,2,6-7,13-14H2,1H3,(H,27,31)/b20-15-
InChIKeyNSTLOEWYUCUOQT-HKWRFOASSA-N
MW475.57 g/mol
LogP3.37
Rot. Bonds7

About (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 18806549) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
PubChem CID18806549
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C25H25N5O3S/c1-2-27-25(31)20(17-26)15-21-18-30(22-10-4-3-5-11-22)28-24(21)19-9-8-12-23(16-19)34(32,33)29-13-6-7-14-29/h3-5,8-12,15-16,18H,2,6-7,13-14H2,1H3,(H,27,31)/b20-15-
InChIKeyNSTLOEWYUCUOQT-HKWRFOASSA-N
XLogP3.37
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.37
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

2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700640
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
(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
(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-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 6193356
(Z)-2-cyano-N-(3-methoxypropyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18818272
(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806507
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-(furan-2-ylmethyl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4872744
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4700802
(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-(benzenesulfonyl)-2-cyanoethenyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 18806649

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide (CID 18806549) is (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide is CCNC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is NSTLOEWYUCUOQT-HKWRFOASSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-2-27-25(31)20(17-26)15-21-18-30(22-10-4-3-5-11-22)28-24(21)19-9-8-12-23(16-19)34(32,33)29-13-6-7-14-29/h3-5,8-12,15-16,18H,2,6-7,13-14H2,1H3,(H,27,31)/b20-15-.
What are the key properties of (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide?
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 475.57 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 18806549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).