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

C18H24N4O3 — CID 170504109

IUPAC1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCc2oc(C3CCOCC3)nc2C1
InChIInChI=1S/C18H24N4O3/c23-17(3-1-8-22-9-2-7-19-22)21-10-4-16-15(13-21)20-18(25-16)14-5-11-24-12-6-14/h2,7,9,14H,1,3-6,8,10-13H2
InChIKeyPXHKDEKOHWPUSU-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.13
Rot. Bonds5

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

1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 170504109) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID170504109
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one
SMILESO=C(CCCn1cccn1)N1CCc2oc(C3CCOCC3)nc2C1
InChIInChI=1S/C18H24N4O3/c23-17(3-1-8-22-9-2-7-19-22)21-10-4-16-15(13-21)20-18(25-16)14-5-11-24-12-6-14/h2,7,9,14H,1,3-6,8,10-13H2
InChIKeyPXHKDEKOHWPUSU-UHFFFAOYSA-N
XLogP2.13
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one (CID 170504109) is 1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one is O=C(CCCn1cccn1)N1CCc2oc(C3CCOCC3)nc2C1.
What is the InChIKey of 1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is PXHKDEKOHWPUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-17(3-1-8-22-9-2-7-19-22)21-10-4-16-15(13-21)20-18(25-16)14-5-11-24-12-6-14/h2,7,9,14H,1,3-6,8,10-13H2.
What are the key properties of 1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one?
1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 344.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 170504109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).