3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide

C₁₄H₁₃ClN₆O₄ — CID 16765838

About 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide

3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 16765838) has the molecular formula C₁₄H₁₃ClN₆O₄ and a molecular weight of 364.75 g/mol. Its IUPAC name is 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 16765838
• Molecular Formula: C₁₄H₁₃ClN₆O₄
• Molecular Weight: 364.75 g/mol
• Exact Mass: 364.07
• IUPAC Name: 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: O=C(NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1)c1ccco1
• InChI: InChI=1S/C14H13ClN6O4/c15-9-6-18-21(7-9)8-11-19-14(25-20-11)13(23)17-4-3-16-12(22)10-2-1-5-24-10/h1-2,5-7H,3-4,8H2,(H,16,22)(H,17,23)
• InChIKey: YBFNFEXUHULUPR-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 128.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.75
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 16765838) is 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(Cn2cc(Cl)cn2)no1)c1ccco1.

What is the InChIKey of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is YBFNFEXUHULUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN6O4/c15-9-6-18-21(7-9)8-11-19-14(25-20-11)13(23)17-4-3-16-12(22)10-2-1-5-24-10/h1-2,5-7H,3-4,8H2,(H,16,22)(H,17,23).

What are the key properties of 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?

3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 364.75 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloropyrazol-1-yl)methyl]-N-[2-(furan-2-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 16765838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 16765838 — identifiers, structure, computed properties (public domain)

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