5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one

C15H8F6N2O2 — CID 132596420

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one
SMILESCc1cc2oc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(=O)n2n1
InChIInChI=1S/C15H8F6N2O2/c1-7-2-13-23(22-7)12(24)6-11(25-13)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h2-6H,1H3
InChIKeyQKSQHVSCCRXHBZ-UHFFFAOYSA-N
MW362.23 g/mol
LogP4.30
Rot. Bonds1

About 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one

5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one (PubChem CID 132596420) has the molecular formula C15H8F6N2O2 and a molecular weight of 362.23 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one
PubChem CID132596420
Molecular FormulaC15H8F6N2O2
Molecular Weight362.23 g/mol
Exact Mass362.05
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one
SMILESCc1cc2oc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(=O)n2n1
InChIInChI=1S/C15H8F6N2O2/c1-7-2-13-23(22-7)12(24)6-11(25-13)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h2-6H,1H3
InChIKeyQKSQHVSCCRXHBZ-UHFFFAOYSA-N
XLogP4.30
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one (CID 132596420) is 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one is Cc1cc2oc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc(=O)n2n1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one?
The InChIKey is QKSQHVSCCRXHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6N2O2/c1-7-2-13-23(22-7)12(24)6-11(25-13)8-3-9(14(16,17)18)5-10(4-8)15(19,20)21/h2-6H,1H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one?
5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one has a molecular weight of 362.23 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-2-methylpyrazolo[5,1-b][1,3]oxazin-7-one is sourced from PubChem (CID 132596420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).