ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

C14H16F2N4O3 — CID 169034057

IUPACethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(C(F)F)c2)nn2c1O[C@H](C)CC2
InChIInChI=1S/C14H16F2N4O3/c1-3-22-13(21)10-11(9-6-17-20(7-9)14(15)16)18-19-5-4-8(2)23-12(10)19/h6-8,14H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyYKUKNRKUYKUKPO-MRVPVSSYSA-N
MW326.30 g/mol
LogP2.49
Rot. Bonds4

About ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate

ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 169034057) has the molecular formula C14H16F2N4O3 and a molecular weight of 326.30 g/mol. Its IUPAC name is ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID169034057
Molecular FormulaC14H16F2N4O3
Molecular Weight326.30 g/mol
Exact Mass326.12
IUPAC Nameethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(C(F)F)c2)nn2c1O[C@H](C)CC2
InChIInChI=1S/C14H16F2N4O3/c1-3-22-13(21)10-11(9-6-17-20(7-9)14(15)16)18-19-5-4-8(2)23-12(10)19/h6-8,14H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyYKUKNRKUYKUKPO-MRVPVSSYSA-N
XLogP2.49
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (5S)-5-methyl-2-[1-(oxan-4-yl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939987
ethyl (5R)-5-methyl-2-thiophen-3-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034083
ethyl (5R)-2-(1,3-dimethylpyrazol-4-yl)-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 169034100
ethyl (5S)-2-benzyl-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939907
ethyl 2-(2-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
CID 166939061
(5S)-2-(1-ethylpyrazol-4-yl)-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 167529223
5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 172743263
ethyl 4-amino-2-[(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methylmorpholin-4-yl]-6-[3-(trifluoromethyl)-1-bicyclo[1.1.0]butanyl]pyrimidine-5-carboxylate
CID 177137258
1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402146
ethyl 2-fluoro-2-(4-phenylpyrazol-1-yl)acetate
CID 81298287
ethyl 5-amino-3-fluoro-2-(1-propan-2-ylpyrazol-4-yl)benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (CID 169034057) is ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.
What is the SMILES notation for ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is CCOC(=O)c1c(-c2cnn(C(F)F)c2)nn2c1O[C@H](C)CC2.
What is the InChIKey of ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is YKUKNRKUYKUKPO-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16F2N4O3/c1-3-22-13(21)10-11(9-6-17-20(7-9)14(15)16)18-19-5-4-8(2)23-12(10)19/h6-8,14H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 326.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-2-[1-(difluoromethyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 169034057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).