1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone

C16H20F2N4O3 — CID 146070696

IUPAC1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone
SMILESCCOCCn1nc(-c2ncc(C)o2)c2c1CCN(C(=O)C(F)F)C2
InChIInChI=1S/C16H20F2N4O3/c1-3-24-7-6-22-12-4-5-21(16(23)14(17)18)9-11(12)13(20-22)15-19-8-10(2)25-15/h8,14H,3-7,9H2,1-2H3
InChIKeyBESSPMWVDAZSRV-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.03
Rot. Bonds6

About 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone

1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone (PubChem CID 146070696) has the molecular formula C16H20F2N4O3 and a molecular weight of 354.36 g/mol. Its IUPAC name is 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone
PubChem CID146070696
Molecular FormulaC16H20F2N4O3
Molecular Weight354.36 g/mol
Exact Mass354.15
IUPAC Name1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone
SMILESCCOCCn1nc(-c2ncc(C)o2)c2c1CCN(C(=O)C(F)F)C2
InChIInChI=1S/C16H20F2N4O3/c1-3-24-7-6-22-12-4-5-21(16(23)14(17)18)9-11(12)13(20-22)15-19-8-10(2)25-15/h8,14H,3-7,9H2,1-2H3
InChIKeyBESSPMWVDAZSRV-UHFFFAOYSA-N
XLogP2.03
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone (CID 146070696) is 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone is CCOCCn1nc(-c2ncc(C)o2)c2c1CCN(C(=O)C(F)F)C2.
What is the InChIKey of 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone?
The InChIKey is BESSPMWVDAZSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O3/c1-3-24-7-6-22-12-4-5-21(16(23)14(17)18)9-11(12)13(20-22)15-19-8-10(2)25-15/h8,14H,3-7,9H2,1-2H3.
What are the key properties of 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone?
1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone has a molecular weight of 354.36 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethoxyethyl)-3-(5-methyl-1,3-oxazol-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2,2-difluoroethanone is sourced from PubChem (CID 146070696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).