ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C27H25Cl3N4O3S — CID 56675377

About ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 56675377) has the molecular formula C27H25Cl3N4O3S and a molecular weight of 591.95 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 56675377
• Molecular Formula: C27H25Cl3N4O3S
• Molecular Weight: 591.95 g/mol
• Exact Mass: 590.07
• IUPAC Name: ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(C(C)(C)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nc1C
• InChI: InChI=1S/C27H25Cl3N4O3S/c1-6-37-25(36)23-15(3)31-26(38-23)27(4,5)32-24(35)21-14(2)22(16-7-9-17(28)10-8-16)34(33-21)20-12-11-18(29)13-19(20)30/h7-13H,6H2,1-5H3,(H,32,35)
• InChIKey: RKMNPSNYAXIHRP-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.95
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 56675377) is ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)(C)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nc1C.

What is the InChIKey of ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is RKMNPSNYAXIHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3N4O3S/c1-6-37-25(36)23-15(3)31-26(38-23)27(4,5)32-24(35)21-14(2)22(16-7-9-17(28)10-8-16)34(33-21)20-12-11-18(29)13-19(20)30/h7-13H,6H2,1-5H3,(H,32,35).

What are the key properties of ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 591.95 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]propan-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 56675377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).