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

C15H17F3N4O3 — CID 169034069

IUPACethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC(F)(F)F)c2)nn2c1O[C@@H](C)CC2
InChIInChI=1S/C15H17F3N4O3/c1-3-24-14(23)11-12(20-22-5-4-9(2)25-13(11)22)10-6-19-21(7-10)8-15(16,17)18/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1
InChIKeyUSXVLUOGQJIKRH-VIFPVBQESA-N
MW358.32 g/mol
LogP2.66
Rot. Bonds4

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

ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (PubChem CID 169034069) has the molecular formula C15H17F3N4O3 and a molecular weight of 358.32 g/mol. Its IUPAC name is ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
PubChem CID169034069
Molecular FormulaC15H17F3N4O3
Molecular Weight358.32 g/mol
Exact Mass358.13
IUPAC Nameethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate
SMILESCCOC(=O)c1c(-c2cnn(CC(F)(F)F)c2)nn2c1O[C@@H](C)CC2
InChIInChI=1S/C15H17F3N4O3/c1-3-24-14(23)11-12(20-22-5-4-9(2)25-13(11)22)10-6-19-21(7-10)8-15(16,17)18/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1
InChIKeyUSXVLUOGQJIKRH-VIFPVBQESA-N
XLogP2.66
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The IUPAC name of ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate (CID 169034069) is ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is CCOC(=O)c1c(-c2cnn(CC(F)(F)F)c2)nn2c1O[C@@H](C)CC2.
What is the InChIKey of ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
The InChIKey is USXVLUOGQJIKRH-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17F3N4O3/c1-3-24-14(23)11-12(20-22-5-4-9(2)25-13(11)22)10-6-19-21(7-10)8-15(16,17)18/h6-7,9H,3-5,8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate?
ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate has a molecular weight of 358.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxylate is sourced from PubChem (CID 169034069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).