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

C27H27ClN4O4S — CID 4700545

IUPAC3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C27H27ClN4O4S/c1-2-3-12-36-25-10-9-19(15-24(25)28)26-21(17-32(31-26)23-7-5-4-6-8-23)14-20(16-29)27(33)30-22-11-13-37(34,35)18-22/h4-10,14-15,17,22H,2-3,11-13,18H2,1H3,(H,30,33)
InChIKeyUWPBIILGSOHWII-UHFFFAOYSA-N
MW539.06 g/mol
LogP4.58
Rot. Bonds9

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

3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 4700545) has the molecular formula C27H27ClN4O4S and a molecular weight of 539.06 g/mol. Its IUPAC name is 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID4700545
Molecular FormulaC27H27ClN4O4S
Molecular Weight539.06 g/mol
Exact Mass538.14
IUPAC Name3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C27H27ClN4O4S/c1-2-3-12-36-25-10-9-19(15-24(25)28)26-21(17-32(31-26)23-7-5-4-6-8-23)14-20(16-29)27(33)30-22-11-13-37(34,35)18-22/h4-10,14-15,17,22H,2-3,11-13,18H2,1H3,(H,30,33)
InChIKeyUWPBIILGSOHWII-UHFFFAOYSA-N
XLogP4.58
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-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

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-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 44615239
(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
2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3743650
(E)-3-[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6297702
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 4700489
(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 18806399
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
3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 4700507
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-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 71952369

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 4700545) is 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is UWPBIILGSOHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O4S/c1-2-3-12-36-25-10-9-19(15-24(25)28)26-21(17-32(31-26)23-7-5-4-6-8-23)14-20(16-29)27(33)30-22-11-13-37(34,35)18-22/h4-10,14-15,17,22H,2-3,11-13,18H2,1H3,(H,30,33).
What are the key properties of 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 539.06 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 4700545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).