5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one

C20H20N4O4 — CID 170503131

IUPAC5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCc2oc(C3CCOC3)nc2C1
InChIInChI=1S/C20H20N4O4/c25-18-10-15(22-24(18)14-4-2-1-3-5-14)20(26)23-8-6-17-16(11-23)21-19(28-17)13-7-9-27-12-13/h1-5,10,13,22H,6-9,11-12H2
InChIKeyBEKKDSKGHKPLPG-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.86
Rot. Bonds3

About 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one

5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 170503131) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one
PubChem CID170503131
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one
SMILESO=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCc2oc(C3CCOC3)nc2C1
InChIInChI=1S/C20H20N4O4/c25-18-10-15(22-24(18)14-4-2-1-3-5-14)20(26)23-8-6-17-16(11-23)21-19(28-17)13-7-9-27-12-13/h1-5,10,13,22H,6-9,11-12H2
InChIKeyBEKKDSKGHKPLPG-UHFFFAOYSA-N
XLogP1.86
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one (CID 170503131) is 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one is O=C(c1cc(=O)n(-c2ccccc2)[nH]1)N1CCc2oc(C3CCOC3)nc2C1.
What is the InChIKey of 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is BEKKDSKGHKPLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c25-18-10-15(22-24(18)14-4-2-1-3-5-14)20(26)23-8-6-17-16(11-23)21-19(28-17)13-7-9-27-12-13/h1-5,10,13,22H,6-9,11-12H2.
What are the key properties of 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one?
5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 380.40 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxolan-3-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 170503131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).