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

C17H23FN4O3 — CID 166939989

IUPACethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC(C)(C)F)c2)nn2c1O[C@@H](C)CC2
InChIInChI=1S/C17H23FN4O3/c1-5-24-16(23)13-14(20-22-7-6-11(2)25-15(13)22)12-8-19-21(9-12)10-17(3,4)18/h8-9,11H,5-7,10H2,1-4H3/t11-/m0/s1
InChIKeyOHGWHUFZFMMXFC-NSHDSACASA-N
MW350.39 g/mol
LogP2.84
Rot. Bonds5

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

ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 166939989) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID166939989
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Nameethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC(C)(C)F)c2)nn2c1O[C@@H](C)CC2
InChIInChI=1S/C17H23FN4O3/c1-5-24-16(23)13-14(20-22-7-6-11(2)25-15(13)22)12-8-19-21(9-12)10-17(3,4)18/h8-9,11H,5-7,10H2,1-4H3/t11-/m0/s1
InChIKeyOHGWHUFZFMMXFC-NSHDSACASA-N
XLogP2.84
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (CID 166939989) is ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)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 (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is CCOC(=O)c1c(-c2cnn(CC(C)(C)F)c2)nn2c1O[C@@H](C)CC2.
What is the InChIKey of ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is OHGWHUFZFMMXFC-NSHDSACASA-N. The full InChI is InChI=1S/C17H23FN4O3/c1-5-24-16(23)13-14(20-22-7-6-11(2)25-15(13)22)12-8-19-21(9-12)10-17(3,4)18/h8-9,11H,5-7,10H2,1-4H3/t11-/m0/s1.
What are the key properties of ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 350.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-2-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 166939989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).