1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone

C24H22N4O2 — CID 29209508

About 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone

1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone (PubChem CID 29209508) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone.

Molecular Properties

• Compound Name: 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone
• PubChem CID: 29209508
• Molecular Formula: C24H22N4O2
• Molecular Weight: 398.47 g/mol
• Exact Mass: 398.17
• IUPAC Name: 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone
• SMILES: O=C(Cn1cccn1)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1
• InChI: InChI=1S/C24H22N4O2/c29-22(17-28-14-7-13-25-28)27-15-12-21-20(16-27)24(26-30-21)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-11,13-14,23H,12,15-17H2
• InChIKey: JQDAFPQDESOWNB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 64.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.47
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone?

The IUPAC name of 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone (CID 29209508) is 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone.

What is the SMILES notation for 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone?

The canonical SMILES for 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone is O=C(Cn1cccn1)N1CCc2onc(C(c3ccccc3)c3ccccc3)c2C1.

What is the InChIKey of 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone?

The InChIKey is JQDAFPQDESOWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c29-22(17-28-14-7-13-25-28)27-15-12-21-20(16-27)24(26-30-21)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-11,13-14,23H,12,15-17H2.

What are the key properties of 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone?

1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone has a molecular weight of 398.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-benzhydryl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-pyrazol-1-ylethanone is sourced from PubChem (CID 29209508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).