(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide

C21H27Cl2N3O5S — CID 68549175

About (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide (PubChem CID 68549175) has the molecular formula C21H27Cl2N3O5S and a molecular weight of 504.44 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
• PubChem CID: 68549175
• Molecular Formula: C21H27Cl2N3O5S
• Molecular Weight: 504.44 g/mol
• Exact Mass: 503.10
• IUPAC Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
• SMILES: COCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C21H27Cl2N3O5S/c1-15(2)8-11-32(28,29)25-20(27)7-6-18-13-21(31-10-9-30-3)24-26(18)14-16-4-5-17(22)12-19(16)23/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27)/b7-6+
• InChIKey: JKDRNVFECTYMQF-VOTSOKGWSA-N
• XLogP: 3.77
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?

The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide (CID 68549175) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?

The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide is COCCOc1cc(/C=C/C(=O)NS(=O)(=O)CCC(C)C)n(Cc2ccc(Cl)cc2Cl)n1.

What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?

The InChIKey is JKDRNVFECTYMQF-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H27Cl2N3O5S/c1-15(2)8-11-32(28,29)25-20(27)7-6-18-13-21(31-10-9-30-3)24-26(18)14-16-4-5-17(22)12-19(16)23/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,25,27)/b7-6+.

What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide?

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide has a molecular weight of 504.44 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide is sourced from PubChem (CID 68549175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).