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

C16H17ClN10O7 — CID 17084713

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

N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084713) has the molecular formula C16H17ClN10O7 and a molecular weight of 496.83 g/mol. Its IUPAC name is N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084713
• Molecular Formula: C16H17ClN10O7
• Molecular Weight: 496.83 g/mol
• Exact Mass: 496.10
• IUPAC Name: N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)n1
• InChI: InChI=1S/C16H17ClN10O7/c1-8-5-11(26(30)31)21-24(8)6-10-20-16(34-23-10)15(29)19-4-3-18-12(28)7-25-9(2)13(17)14(22-25)27(32)33/h5H,3-4,6-7H2,1-2H3,(H,18,28)(H,19,29)
• InChIKey: NBBBCZSBYNMMFW-UHFFFAOYSA-N
• XLogP: 0.14
• TPSA: 219.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.83
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084713) is N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)n1.

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

The InChIKey is NBBBCZSBYNMMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN10O7/c1-8-5-11(26(30)31)21-24(8)6-10-20-16(34-23-10)15(29)19-4-3-18-12(28)7-25-9(2)13(17)14(22-25)27(32)33/h5H,3-4,6-7H2,1-2H3,(H,18,28)(H,19,29).

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

N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 496.83 g/mol, XLogP of 0.14, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]ethyl]-3-[(5-methyl-3-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).