2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide

C9H11ClFN3O2 — CID 166427796

IUPAC2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide
SMILESO=C(NCc1cc2n(n1)CCCO2)C(F)Cl
InChIInChI=1S/C9H11ClFN3O2/c10-8(11)9(15)12-5-6-4-7-14(13-6)2-1-3-16-7/h4,8H,1-3,5H2,(H,12,15)
InChIKeyWGTYFFBDOSDVNL-UHFFFAOYSA-N
MW247.66 g/mol
LogP0.82
Rot. Bonds3

About 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide

2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide (PubChem CID 166427796) has the molecular formula C9H11ClFN3O2 and a molecular weight of 247.66 g/mol. Its IUPAC name is 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide.

Molecular Properties

Compound Name2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide
PubChem CID166427796
Molecular FormulaC9H11ClFN3O2
Molecular Weight247.66 g/mol
Exact Mass247.05
IUPAC Name2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide
SMILESO=C(NCc1cc2n(n1)CCCO2)C(F)Cl
InChIInChI=1S/C9H11ClFN3O2/c10-8(11)9(15)12-5-6-4-7-14(13-6)2-1-3-16-7/h4,8H,1-3,5H2,(H,12,15)
InChIKeyWGTYFFBDOSDVNL-UHFFFAOYSA-N
XLogP0.82
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.66
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 138005061
N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-1-ethyl-6-oxopyridazine-3-carboxamide
CID 138005055
5-cyclopropyl-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 154763220
3-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-5-fluorobenzenesulfonamide
CID 167909551
N-[(2-chlorophenyl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 71789304
N-ethyl-N-phenyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90536815
N-benzyl-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90536728
N-[(2R)-4-phenylbutan-2-yl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 97104398
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959259
N-benzyl-N-ethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 90536729
N-(2-methylsulfanylphenyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 71789317
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carbaldehyde
CID 11847129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide?
The IUPAC name of 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide (CID 166427796) is 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide.
What is the SMILES notation for 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide?
The canonical SMILES for 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide is O=C(NCc1cc2n(n1)CCCO2)C(F)Cl.
What is the InChIKey of 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide?
The InChIKey is WGTYFFBDOSDVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN3O2/c10-8(11)9(15)12-5-6-4-7-14(13-6)2-1-3-16-7/h4,8H,1-3,5H2,(H,12,15).
What are the key properties of 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide?
2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide has a molecular weight of 247.66 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-ylmethyl)-2-fluoroacetamide is sourced from PubChem (CID 166427796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).