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

C25H31ClN8O3S — CID 19447672

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

ethyl 4-[2-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19447672) has the molecular formula C25H31ClN8O3S and a molecular weight of 559.10 g/mol. Its IUPAC name is ethyl 4-[2-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19447672
• Molecular Formula: C25H31ClN8O3S
• Molecular Weight: 559.10 g/mol
• Exact Mass: 558.19
• IUPAC Name: ethyl 4-[2-[4-[[1-[(4-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)Nc3ccn(Cc4ccc(Cl)cc4)n3)c(C)n2)CC1
• InChI: InChI=1S/C25H31ClN8O3S/c1-4-37-25(36)32-13-11-31(12-14-32)23(35)18(3)34-16-21(17(2)29-34)27-24(38)28-22-9-10-33(30-22)15-19-5-7-20(26)8-6-19/h5-10,16,18H,4,11-15H2,1-3H3,(H2,27,28,30,38)
• InChIKey: CHZSAWVMNWBOFV-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 109.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.10
LogP ≤ 5	3.76
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-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19447672) is ethyl 4-[2-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[4-[[1-[(4-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)Nc3ccn(Cc4ccc(Cl)cc4)n3)c(C)n2)CC1.

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

The InChIKey is CHZSAWVMNWBOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O3S/c1-4-37-25(36)32-13-11-31(12-14-32)23(35)18(3)34-16-21(17(2)29-34)27-24(38)28-22-9-10-33(30-22)15-19-5-7-20(26)8-6-19/h5-10,16,18H,4,11-15H2,1-3H3,(H2,27,28,30,38).

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

ethyl 4-[2-[4-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 559.10 g/mol, XLogP of 3.76, 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-[[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19447672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).