3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C17H19ClIN9O5 — CID 17084857

About 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084857) has the molecular formula C17H19ClIN9O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084857
• Molecular Formula: C17H19ClIN9O5
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.02
• IUPAC Name: 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(CC(=O)NCCNC(=O)c2nc(Cn3nc([N+](=O)[O-])c(Cl)c3C)no2)c(C)c1I
• InChI: InChI=1S/C17H19ClIN9O5/c1-8-14(19)10(3)27(23-8)7-12(29)20-4-5-21-16(30)17-22-11(25-33-17)6-26-9(2)13(18)15(24-26)28(31)32/h4-7H2,1-3H3,(H,20,29)(H,21,30)
• InChIKey: ZAHBDESMMXMLMC-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 175.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084857) is 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(CC(=O)NCCNC(=O)c2nc(Cn3nc([N+](=O)[O-])c(Cl)c3C)no2)c(C)c1I.

What is the InChIKey of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is ZAHBDESMMXMLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClIN9O5/c1-8-14(19)10(3)27(23-8)7-12(29)20-4-5-21-16(30)17-22-11(25-33-17)6-26-9(2)13(18)15(24-26)28(31)32/h4-7H2,1-3H3,(H,20,29)(H,21,30).

What are the key properties of 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 591.75 g/mol, XLogP of 1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-5-methyl-3-nitropyrazol-1-yl)methyl]-N-[2-[[2-(4-iodo-3,5-dimethylpyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).