N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide

C20H18ClN9O3 — CID 167446810

About N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide

N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide (PubChem CID 167446810) has the molecular formula C20H18ClN9O3 and a molecular weight of 467.88 g/mol. Its IUPAC name is N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide
• PubChem CID: 167446810
• Molecular Formula: C20H18ClN9O3
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide
• SMILES: [H]/N=C/c1c(N)ccc(Nc2noc(-c3cc(NC(=O)c4cnn(C)c4)c(=O)n(C)c3)n2)c1Cl
• InChI: InChI=1S/C20H18ClN9O3/c1-29-8-10(5-15(19(29)32)25-17(31)11-7-24-30(2)9-11)18-27-20(28-33-18)26-14-4-3-13(23)12(6-22)16(14)21/h3-9,22H,23H2,1-2H3,(H,25,31)(H,26,28)/b22-6+
• InChIKey: AYYZHKSWDWZRAU-GEVRCRHISA-N
• XLogP: 2.40
• TPSA: 169.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide?

The IUPAC name of N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide (CID 167446810) is N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide.

What is the SMILES notation for N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide?

The canonical SMILES for N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide is [H]/N=C/c1c(N)ccc(Nc2noc(-c3cc(NC(=O)c4cnn(C)c4)c(=O)n(C)c3)n2)c1Cl.

What is the InChIKey of N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide?

The InChIKey is AYYZHKSWDWZRAU-GEVRCRHISA-N. The full InChI is InChI=1S/C20H18ClN9O3/c1-29-8-10(5-15(19(29)32)25-17(31)11-7-24-30(2)9-11)18-27-20(28-33-18)26-14-4-3-13(23)12(6-22)16(14)21/h3-9,22H,23H2,1-2H3,(H,25,31)(H,26,28)/b22-6+.

What are the key properties of N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide?

N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 467.88 g/mol, XLogP of 2.40, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)-1,2,4-oxadiazol-5-yl]-1-methyl-2-oxo-3-pyridinyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 167446810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).