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

C18H22ClN9O5 — CID 17084928

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

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084928) has the molecular formula C18H22ClN9O5 and a molecular weight of 479.89 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084928
• Molecular Formula: C18H22ClN9O5
• Molecular Weight: 479.89 g/mol
• Exact Mass: 479.14
• IUPAC Name: 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1nn(Cc2noc(C(=O)NCCNC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)n2)c(C)c1Cl
• InChI: InChI=1S/C18H22ClN9O5/c1-9-15(19)11(3)26(23-9)7-13-22-18(33-25-13)17(30)21-6-5-20-14(29)8-27-12(4)16(28(31)32)10(2)24-27/h5-8H2,1-4H3,(H,20,29)(H,21,30)
• InChIKey: GNWZZXDAQVJHSG-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 175.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.89
LogP ≤ 5	0.85
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': '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-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084928) is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

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

The canonical SMILES for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nn(Cc2noc(C(=O)NCCNC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)n2)c(C)c1Cl.

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

The InChIKey is GNWZZXDAQVJHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN9O5/c1-9-15(19)11(3)26(23-9)7-13-22-18(33-25-13)17(30)21-6-5-20-14(29)8-27-12(4)16(28(31)32)10(2)24-27/h5-8H2,1-4H3,(H,20,29)(H,21,30).

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

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 479.89 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).