1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide

C45H40Cl6N6O4S2 — CID 159676687

About 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide

1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide (PubChem CID 159676687) has the molecular formula C45H40Cl6N6O4S2 and a molecular weight of 1005.70 g/mol. Its IUPAC name is 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide.

Molecular Properties

• Compound Name: 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide
• PubChem CID: 159676687
• Molecular Formula: C45H40Cl6N6O4S2
• Molecular Weight: 1005.70 g/mol
• Exact Mass: 1002.07
• IUPAC Name: 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide
• SMILES: C=CCN(CC=C)C(=O)CC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)s2)c1C.Cc1c(C(=O)C(C)C(=O)N2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1
• InChI: InChI=1S/C23H20Cl3N3O2S.C22H20Cl3N3O2S/c1-4-10-28(11-5-2)21(31)13-18(30)22-14(3)23(19-8-9-20(26)32-19)29(27-22)17-7-6-15(24)12-16(17)25;1-12-19(21(29)13(2)22(30)27-9-3-4-10-27)26-28(16-6-5-14(23)11-15(16)24)20(12)17-7-8-18(25)31-17/h4-9,12H,1-2,10-11,13H2,3H3;5-8,11,13H,3-4,9-10H2,1-2H3
• InChIKey: MURLMURRTOLSBR-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 110.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.70
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide?

The IUPAC name of 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide (CID 159676687) is 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide.

What is the SMILES notation for 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide?

The canonical SMILES for 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide is C=CCN(CC=C)C(=O)CC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)s2)c1C.Cc1c(C(=O)C(C)C(=O)N2CCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1.

What is the InChIKey of 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide?

The InChIKey is MURLMURRTOLSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O2S.C22H20Cl3N3O2S/c1-4-10-28(11-5-2)21(31)13-18(30)22-14(3)23(19-8-9-20(26)32-19)29(27-22)17-7-6-15(24)12-16(17)25;1-12-19(21(29)13(2)22(30)27-9-3-4-10-27)26-28(16-6-5-14(23)11-15(16)24)20(12)17-7-8-18(25)31-17/h4-9,12H,1-2,10-11,13H2,3H3;5-8,11,13H,3-4,9-10H2,1-2H3.

What are the key properties of 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide?

1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide has a molecular weight of 1005.70 g/mol, XLogP of 12.95, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-methyl-3-pyrrolidin-1-ylpropane-1,3-dione;3-[5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-3-oxo-N,N-bis(prop-2-enyl)propanamide is sourced from PubChem (CID 159676687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).