3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

C15H15ClFN3O2 — CID 130380359

IUPAC3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCNC(=O)c1nn2c(c1-c1cc(F)c(Cl)cc1C)OCCC2
InChIInChI=1S/C15H15ClFN3O2/c1-8-6-10(16)11(17)7-9(8)12-13(14(21)18-2)19-20-4-3-5-22-15(12)20/h6-7H,3-5H2,1-2H3,(H,18,21)
InChIKeyXWLDNGLNMIBYMP-UHFFFAOYSA-N
MW323.76 g/mol
LogP2.79
Rot. Bonds2

About 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide

3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (PubChem CID 130380359) has the molecular formula C15H15ClFN3O2 and a molecular weight of 323.76 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
PubChem CID130380359
Molecular FormulaC15H15ClFN3O2
Molecular Weight323.76 g/mol
Exact Mass323.08
IUPAC Name3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
SMILESCNC(=O)c1nn2c(c1-c1cc(F)c(Cl)cc1C)OCCC2
InChIInChI=1S/C15H15ClFN3O2/c1-8-6-10(16)11(17)7-9(8)12-13(14(21)18-2)19-20-4-3-5-22-15(12)20/h6-7H,3-5H2,1-2H3,(H,18,21)
InChIKeyXWLDNGLNMIBYMP-UHFFFAOYSA-N
XLogP2.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The IUPAC name of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide (CID 130380359) is 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide.
What is the SMILES notation for 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The canonical SMILES for 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is CNC(=O)c1nn2c(c1-c1cc(F)c(Cl)cc1C)OCCC2.
What is the InChIKey of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
The InChIKey is XWLDNGLNMIBYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN3O2/c1-8-6-10(16)11(17)7-9(8)12-13(14(21)18-2)19-20-4-3-5-22-15(12)20/h6-7H,3-5H2,1-2H3,(H,18,21).
What are the key properties of 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide?
3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide has a molecular weight of 323.76 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-fluoro-2-methylphenyl)-N-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide is sourced from PubChem (CID 130380359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).