1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C₁₉H₂₁N₇O₂ — CID 118466870

About 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118466870) has the molecular formula C₁₉H₂₁N₇O₂ and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 118466870
• Molecular Formula: C₁₉H₂₁N₇O₂
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.18
• IUPAC Name: 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1
• InChI: InChI=1S/C19H21N7O2/c1-2-18(27)24-4-3-13(9-24)14-7-16(19-20-12-21-26(19)10-14)22-17-8-15-11-28-6-5-25(15)23-17/h2,7-8,10,12-13H,1,3-6,9,11H2,(H,22,23)
• InChIKey: WQIGJYASGTVONA-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 89.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 118466870) is 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2cc(Nc3cc4n(n3)CCOC4)c3ncnn3c2)C1.

What is the InChIKey of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WQIGJYASGTVONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-2-18(27)24-4-3-13(9-24)14-7-16(19-20-12-21-26(19)10-14)22-17-8-15-11-28-6-5-25(15)23-17/h2,7-8,10,12-13H,1,3-6,9,11H2,(H,22,23).

What are the key properties of 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 379.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[8-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118466870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118466870 — identifiers, structure, computed properties (public domain)

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