Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate

C₁₉H₁₅FN₆O₄ — CID 156761906

About Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate

Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate (PubChem CID 156761906) has the molecular formula C₁₉H₁₅FN₆O₄ and a molecular weight of 410.37 g/mol. Its IUPAC name is methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate
• PubChem CID: 156761906
• Molecular Formula: C₁₉H₁₅FN₆O₄
• Molecular Weight: 410.37 g/mol
• Exact Mass: 410.11
• IUPAC Name: methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate
• SMILES: COC(=O)n1cc(-c2cnc(-c3cc(C(C)=O)c(N)cc3F)c3c(N)noc23)cn1
• InChI: InChI=1S/C19H15FN6O4/c1-8(27)10-3-11(13(20)4-14(10)21)16-15-17(30-25-18(15)22)12(6-23-16)9-5-24-26(7-9)19(28)29-2/h3-7H,21H2,1-2H3,(H2,22,25)
• InChIKey: SJXTZINZZCIRAE-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 152.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.37
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate?

The IUPAC name of Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate (CID 156761906) is methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate.

What is the SMILES notation for Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate?

The canonical SMILES for Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate is COC(=O)n1cc(-c2cnc(-c3cc(C(C)=O)c(N)cc3F)c3c(N)noc23)cn1.

What is the InChIKey of Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate?

The InChIKey is SJXTZINZZCIRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6O4/c1-8(27)10-3-11(13(20)4-14(10)21)16-15-17(30-25-18(15)22)12(6-23-16)9-5-24-26(7-9)19(28)29-2/h3-7H,21H2,1-2H3,(H2,22,25).

What are the key properties of Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate?

Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate has a molecular weight of 410.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-[4-(5-acetyl-4-amino-2-fluorophenyl)-3-amino-[1,2]oxazolo[4,5-c]pyridin-7-yl]pyrazole-1-carboxylate is sourced from PubChem (CID 156761906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156761906 — identifiers, structure, computed properties (public domain)

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