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

C26H25ClN4O4S — CID 4700497

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

3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 4700497) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
• PubChem CID: 4700497
• Molecular Formula: C26H25ClN4O4S
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.13
• IUPAC Name: 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)cc1Cl
• InChI: InChI=1S/C26H25ClN4O4S/c1-2-11-35-24-9-8-18(14-23(24)27)25-20(16-31(30-25)22-6-4-3-5-7-22)13-19(15-28)26(32)29-21-10-12-36(33,34)17-21/h3-9,13-14,16,21H,2,10-12,17H2,1H3,(H,29,32)
• InChIKey: CPZYUCGOOCZEQB-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 114.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.03
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

The IUPAC name of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 4700497) is 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

What is the SMILES notation for 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

The canonical SMILES for 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NC2CCS(=O)(=O)C2)cc1Cl.

What is the InChIKey of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

The InChIKey is CPZYUCGOOCZEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-2-11-35-24-9-8-18(14-23(24)27)25-20(16-31(30-25)22-6-4-3-5-7-22)13-19(15-28)26(32)29-21-10-12-36(33,34)17-21/h3-9,13-14,16,21H,2,10-12,17H2,1H3,(H,29,32).

What are the key properties of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?

3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 525.03 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 4700497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).