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

C24H22N4O4S — CID 3743650

IUPAC2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C24H22N4O4S/c1-32-22-9-5-6-17(13-22)23-19(15-28(27-23)21-7-3-2-4-8-21)12-18(14-25)24(29)26-20-10-11-33(30,31)16-20/h2-9,12-13,15,20H,10-11,16H2,1H3,(H,26,29)
InChIKeyDHSTWPFQIOMFSB-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.76
Rot. Bonds6

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

2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 3743650) has the molecular formula C24H22N4O4S and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID3743650
Molecular FormulaC24H22N4O4S
Molecular Weight462.53 g/mol
Exact Mass462.14
IUPAC Name2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C24H22N4O4S/c1-32-22-9-5-6-17(13-22)23-19(15-28(27-23)21-7-3-2-4-8-21)12-18(14-25)24(29)26-20-10-11-33(30,31)16-20/h2-9,12-13,15,20H,10-11,16H2,1H3,(H,26,29)
InChIKeyDHSTWPFQIOMFSB-UHFFFAOYSA-N
XLogP2.76
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.76
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

(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016
(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-(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
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4700497
(Z)-2-cyano-N-cyclohexyl-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 18806289
3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 4700545
(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-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 18806276
(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393024
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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 3743650) is 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1cccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is DHSTWPFQIOMFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4S/c1-32-22-9-5-6-17(13-22)23-19(15-28(27-23)21-7-3-2-4-8-21)12-18(14-25)24(29)26-20-10-11-33(30,31)16-20/h2-9,12-13,15,20H,10-11,16H2,1H3,(H,26,29).
What are the key properties of 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 462.53 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 3743650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).