2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone

C21H22F2N4O2 — CID 170505931

IUPAC2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCc2oc(CCc3ccccc3)nc2C1
InChIInChI=1S/C21H22F2N4O2/c1-14-11-16(21(22)23)25-27(14)13-20(28)26-10-9-18-17(12-26)24-19(29-18)8-7-15-5-3-2-4-6-15/h2-6,11,21H,7-10,12-13H2,1H3
InChIKeyLNFRQSUBGFRFDU-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.49
Rot. Bonds6

About 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone

2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 170505931) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
PubChem CID170505931
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
SMILESCc1cc(C(F)F)nn1CC(=O)N1CCc2oc(CCc3ccccc3)nc2C1
InChIInChI=1S/C21H22F2N4O2/c1-14-11-16(21(22)23)25-27(14)13-20(28)26-10-9-18-17(12-26)24-19(29-18)8-7-15-5-3-2-4-6-15/h2-6,11,21H,7-10,12-13H2,1H3
InChIKeyLNFRQSUBGFRFDU-UHFFFAOYSA-N
XLogP3.49
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone with MolForge

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Related Compounds

1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169415488
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169421245
(2S)-2-amino-3-hydroxy-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 171910348
5-methyl-1-[2-oxo-2-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethyl]pyrimidine-2,4-dione
CID 170506474
1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]-3-pyrazol-1-ylbutan-1-one
CID 170510767
[1-ethyl-3-(2-methylpropyl)pyrazol-5-yl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169421498
6-methyl-4-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyridin-2-one
CID 170502130
(2-chloro-6-fluorophenyl)-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 169421733
2-(3,5-dimethylpyrazol-1-yl)-1-(2-propan-2-yl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)ethanone
CID 169421225
3-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyridazin-6-one
CID 169411090
[2-(methylamino)-3-pyridinyl]-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170512763
1-[2-(2-pyridin-3-ylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 170511993

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone (CID 170505931) is 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone is Cc1cc(C(F)F)nn1CC(=O)N1CCc2oc(CCc3ccccc3)nc2C1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is LNFRQSUBGFRFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-14-11-16(21(22)23)25-27(14)13-20(28)26-10-9-18-17(12-26)24-19(29-18)8-7-15-5-3-2-4-6-15/h2-6,11,21H,7-10,12-13H2,1H3.
What are the key properties of 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone?
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 400.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[2-(2-phenylethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 170505931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).