(5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C13H15F3N4O — CID 166940004

IUPAC(5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESCc1c(-c2cnn(CC(F)(F)F)c2)nn2c1O[C@H](C)CC2
InChIInChI=1S/C13H15F3N4O/c1-8-3-4-20-12(21-8)9(2)11(18-20)10-5-17-19(6-10)7-13(14,15)16/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1
InChIKeyPYLXLBWWTJPVNA-MRVPVSSYSA-N
MW300.28 g/mol
LogP2.79
Rot. Bonds2

About (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

(5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 166940004) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name(5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID166940004
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name(5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESCc1c(-c2cnn(CC(F)(F)F)c2)nn2c1O[C@H](C)CC2
InChIInChI=1S/C13H15F3N4O/c1-8-3-4-20-12(21-8)9(2)11(18-20)10-5-17-19(6-10)7-13(14,15)16/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1
InChIKeyPYLXLBWWTJPVNA-MRVPVSSYSA-N
XLogP2.79
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 166940004) is (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is Cc1c(-c2cnn(CC(F)(F)F)c2)nn2c1O[C@H](C)CC2.
What is the InChIKey of (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is PYLXLBWWTJPVNA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-8-3-4-20-12(21-8)9(2)11(18-20)10-5-17-19(6-10)7-13(14,15)16/h5-6,8H,3-4,7H2,1-2H3/t8-/m1/s1.
What are the key properties of (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
(5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 300.28 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3,5-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 166940004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).