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

C12H13F3N4O — CID 166940149

IUPAC3-methyl-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)nn2c1OCCC2
InChIInChI=1S/C12H13F3N4O/c1-8-10(17-19-3-2-4-20-11(8)19)9-5-16-18(6-9)7-12(13,14)15/h5-6H,2-4,7H2,1H3
InChIKeyQQUDBZMIOWPXTD-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.40
Rot. Bonds2

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

3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 166940149) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID166940149
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3-methyl-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)nn2c1OCCC2
InChIInChI=1S/C12H13F3N4O/c1-8-10(17-19-3-2-4-20-11(8)19)9-5-16-18(6-9)7-12(13,14)15/h5-6H,2-4,7H2,1H3
InChIKeyQQUDBZMIOWPXTD-UHFFFAOYSA-N
XLogP2.40
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of 3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 166940149) is 3-methyl-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 3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for 3-methyl-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)nn2c1OCCC2.
What is the InChIKey of 3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is QQUDBZMIOWPXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c1-8-10(17-19-3-2-4-20-11(8)19)9-5-16-18(6-9)7-12(13,14)15/h5-6H,2-4,7H2,1H3.
What are the key properties of 3-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
3-methyl-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 286.26 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-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 166940149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).