6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate

C9H9F3N3O4S- — CID 153278029

IUPAC6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate
SMILESO=C(NCC1COc2c(S(=O)[O-])cnn2C1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4S/c10-9(11,12)8(16)13-1-5-3-15-7(19-4-5)6(2-14-15)20(17)18/h2,5H,1,3-4H2,(H,13,16)(H,17,18)/p-1
InChIKeyKWJATOKSQZYRJH-UHFFFAOYSA-M
MW312.25 g/mol
LogP-0.19
Rot. Bonds3

About 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate

6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate (PubChem CID 153278029) has the molecular formula C9H9F3N3O4S- and a molecular weight of 312.25 g/mol. Its IUPAC name is 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate.

Molecular Properties

Compound Name6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate
PubChem CID153278029
Molecular FormulaC9H9F3N3O4S-
Molecular Weight312.25 g/mol
Exact Mass312.03
IUPAC Name6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate
SMILESO=C(NCC1COc2c(S(=O)[O-])cnn2C1)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4S/c10-9(11,12)8(16)13-1-5-3-15-7(19-4-5)6(2-14-15)20(17)18/h2,5H,1,3-4H2,(H,13,16)(H,17,18)/p-1
InChIKeyKWJATOKSQZYRJH-UHFFFAOYSA-M
XLogP-0.19
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate?
The IUPAC name of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate (CID 153278029) is 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate.
What is the SMILES notation for 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate?
The canonical SMILES for 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate is O=C(NCC1COc2c(S(=O)[O-])cnn2C1)C(F)(F)F.
What is the InChIKey of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate?
The InChIKey is KWJATOKSQZYRJH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10F3N3O4S/c10-9(11,12)8(16)13-1-5-3-15-7(19-4-5)6(2-14-15)20(17)18/h2,5H,1,3-4H2,(H,13,16)(H,17,18)/p-1.
What are the key properties of 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate?
6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate has a molecular weight of 312.25 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2,2,2-trifluoroacetyl)amino]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfinate is sourced from PubChem (CID 153278029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).