2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one

C17H15ClF3N3O2 — CID 66854045

IUPAC2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3C(C)(C)C)nc12
InChIInChI=1S/C17H15ClF3N3O2/c1-8-5-9(18)6-10-13(8)22-14(26-15(10)25)11-7-12(17(19,20)21)23-24(11)16(2,3)4/h5-7H,1-4H3
InChIKeyRLIXGDMETYGOHV-UHFFFAOYSA-N
MW385.77 g/mol
LogP4.79
Rot. Bonds1

About 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one

2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one (PubChem CID 66854045) has the molecular formula C17H15ClF3N3O2 and a molecular weight of 385.77 g/mol. Its IUPAC name is 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
PubChem CID66854045
Molecular FormulaC17H15ClF3N3O2
Molecular Weight385.77 g/mol
Exact Mass385.08
IUPAC Name2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3C(C)(C)C)nc12
InChIInChI=1S/C17H15ClF3N3O2/c1-8-5-9(18)6-10-13(8)22-14(26-15(10)25)11-7-12(17(19,20)21)23-24(11)16(2,3)4/h5-7H,1-4H3
InChIKeyRLIXGDMETYGOHV-UHFFFAOYSA-N
XLogP4.79
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.77
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one (CID 66854045) is 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3C(C)(C)C)nc12.
What is the InChIKey of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is RLIXGDMETYGOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O2/c1-8-5-9(18)6-10-13(8)22-14(26-15(10)25)11-7-12(17(19,20)21)23-24(11)16(2,3)4/h5-7H,1-4H3.
What are the key properties of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 385.77 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 66854045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).