(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C24H22N4O3S — CID 44615016

IUPAC(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H22N4O3S/c1-17-7-9-18(10-8-17)23-20(15-28(27-23)22-5-3-2-4-6-22)13-19(14-25)24(29)26-21-11-12-32(30,31)16-21/h2-10,13,15,21H,11-12,16H2,1H3,(H,26,29)/b19-13+
InChIKeyCJTRQLNCPBNPRH-CPNJWEJPSA-N
MW446.53 g/mol
LogP3.06
Rot. Bonds5

About (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 44615016) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID44615016
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C24H22N4O3S/c1-17-7-9-18(10-8-17)23-20(15-28(27-23)22-5-3-2-4-6-22)13-19(14-25)24(29)26-21-11-12-32(30,31)16-21/h2-10,13,15,21H,11-12,16H2,1H3,(H,26,29)/b19-13+
InChIKeyCJTRQLNCPBNPRH-CPNJWEJPSA-N
XLogP3.06
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 53.06
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'}

Analyze (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259160
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 44615239
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3743650
N-[(Z)-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 98143760
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4700497
3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4700545
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
2-cyano-3-[3-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4701091
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18806761
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 17384819
(E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638
(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6297702

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 44615016) is (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NC2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is CJTRQLNCPBNPRH-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-17-7-9-18(10-8-17)23-20(15-28(27-23)22-5-3-2-4-6-22)13-19(14-25)24(29)26-21-11-12-32(30,31)16-21/h2-10,13,15,21H,11-12,16H2,1H3,(H,26,29)/b19-13+.
What are the key properties of (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 446.53 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 44615016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).