N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

C12H16F3N3O3 — CID 138012456

IUPACN-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESCC(C)(NC(=O)c1cnn2c1OCCC2)C(O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-11(2,10(20)12(13,14)15)17-8(19)7-6-16-18-4-3-5-21-9(7)18/h6,10,20H,3-5H2,1-2H3,(H,17,19)
InChIKeyTXVGJESDGLSIAR-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.10
Rot. Bonds3

About N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (PubChem CID 138012456) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.

Molecular Properties

Compound NameN-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
PubChem CID138012456
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC NameN-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESCC(C)(NC(=O)c1cnn2c1OCCC2)C(O)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3/c1-11(2,10(20)12(13,14)15)17-8(19)7-6-16-18-4-3-5-21-9(7)18/h6,10,20H,3-5H2,1-2H3,(H,17,19)
InChIKeyTXVGJESDGLSIAR-UHFFFAOYSA-N
XLogP1.10
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-dihydroxy-2-methylpropan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789433
N-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789485
N-[(1R,2R)-2-fluorocyclopentyl]-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxamide
CID 154883616
6-(2,2,2-trifluoroacetamido)-5H,6H,7H-pyrazolo[3,2-b][1,3]oxazine-3-carboxylic acid
CID 165983439
N-(3-hydroxypropyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789432
N-(methoxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 66942371
5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 172743263
5-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 175869923
6-(hydroxymethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 175869924
N-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789431
(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)(3-hydroxyazetidin-1-yl)methanone
CID 71789503
N,N-diisopropyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 90536995

Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The IUPAC name of N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (CID 138012456) is N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.
What is the SMILES notation for N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The canonical SMILES for N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is CC(C)(NC(=O)c1cnn2c1OCCC2)C(O)C(F)(F)F.
What is the InChIKey of N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The InChIKey is TXVGJESDGLSIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-11(2,10(20)12(13,14)15)17-8(19)7-6-16-18-4-3-5-21-9(7)18/h6,10,20H,3-5H2,1-2H3,(H,17,19).
What are the key properties of N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide has a molecular weight of 307.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluoro-3-hydroxy-2-methylbutan-2-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is sourced from PubChem (CID 138012456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).