(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide

C26H26N4O4S — CID 44615239

IUPAC(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H26N4O4S/c1-2-13-34-24-10-8-19(9-11-24)25-21(17-30(29-25)23-6-4-3-5-7-23)15-20(16-27)26(31)28-22-12-14-35(32,33)18-22/h3-11,15,17,22H,2,12-14,18H2,1H3,(H,28,31)/b20-15-
InChIKeyBEOSDPJWSGAXSD-HKWRFOASSA-N
MW490.59 g/mol
LogP3.54
Rot. Bonds8

About (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide (PubChem CID 44615239) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
PubChem CID44615239
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C26H26N4O4S/c1-2-13-34-24-10-8-19(9-11-24)25-21(17-30(29-25)23-6-4-3-5-7-23)15-20(16-27)26(31)28-22-12-14-35(32,33)18-22/h3-11,15,17,22H,2,12-14,18H2,1H3,(H,28,31)/b20-15-
InChIKeyBEOSDPJWSGAXSD-HKWRFOASSA-N
XLogP3.54
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4700497
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016
3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4700545
(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6297702
(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259160
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3743650
(E)-N-benzyl-2-cyano-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 34308296
(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 6073696
(Z)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoic acid
CID 145432954
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4700783
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 2139820
(E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 2375584

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide (CID 44615239) is (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C#N)C(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
The InChIKey is BEOSDPJWSGAXSD-HKWRFOASSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-2-13-34-24-10-8-19(9-11-24)25-21(17-30(29-25)23-6-4-3-5-7-23)15-20(16-27)26(31)28-22-12-14-35(32,33)18-22/h3-11,15,17,22H,2,12-14,18H2,1H3,(H,28,31)/b20-15-.
What are the key properties of (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide?
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide has a molecular weight of 490.59 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 44615239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).