ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C25H30BrClN8O3S — CID 19447690

About ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19447690) has the molecular formula C25H30BrClN8O3S and a molecular weight of 637.99 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19447690
• Molecular Formula: C25H30BrClN8O3S
• Molecular Weight: 637.99 g/mol
• Exact Mass: 636.10
• IUPAC Name: ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=S)Nc3nn(Cc4ccccc4Cl)cc3Br)c(C)n2)CC1
• InChI: InChI=1S/C25H30BrClN8O3S/c1-4-38-25(37)33-11-9-32(10-12-33)23(36)17(3)35-15-21(16(2)30-35)28-24(39)29-22-19(26)14-34(31-22)13-18-7-5-6-8-20(18)27/h5-8,14-15,17H,4,9-13H2,1-3H3,(H2,28,29,31,39)
• InChIKey: LRIXSIPIMIVEPX-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 109.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.99
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19447690) is ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=S)Nc3nn(Cc4ccccc4Cl)cc3Br)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is LRIXSIPIMIVEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClN8O3S/c1-4-38-25(37)33-11-9-32(10-12-33)23(36)17(3)35-15-21(16(2)30-35)28-24(39)29-22-19(26)14-34(31-22)13-18-7-5-6-8-20(18)27/h5-8,14-15,17H,4,9-13H2,1-3H3,(H2,28,29,31,39).

What are the key properties of ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 637.99 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[4-[[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19447690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).