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

C16H13ClF3N3O2 — CID 66854325

IUPAC6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3C(C)C)nc12
InChIInChI=1S/C16H13ClF3N3O2/c1-7(2)23-11(6-12(22-23)16(18,19)20)14-21-13-8(3)4-9(17)5-10(13)15(24)25-14/h4-7H,1-3H3
InChIKeyXWMVKMVSVYBDSE-UHFFFAOYSA-N
MW371.75 g/mol
LogP4.61
Rot. Bonds2

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

6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (PubChem CID 66854325) has the molecular formula C16H13ClF3N3O2 and a molecular weight of 371.75 g/mol. Its IUPAC name is 6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
PubChem CID66854325
Molecular FormulaC16H13ClF3N3O2
Molecular Weight371.75 g/mol
Exact Mass371.06
IUPAC Name6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3C(C)C)nc12
InChIInChI=1S/C16H13ClF3N3O2/c1-7(2)23-11(6-12(22-23)16(18,19)20)14-21-13-8(3)4-9(17)5-10(13)15(24)25-14/h4-7H,1-3H3
InChIKeyXWMVKMVSVYBDSE-UHFFFAOYSA-N
XLogP4.61
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.75
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The IUPAC name of 6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one (CID 66854325) is 6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(C(F)(F)F)nn3C(C)C)nc12.
What is the InChIKey of 6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
The InChIKey is XWMVKMVSVYBDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3O2/c1-7(2)23-11(6-12(22-23)16(18,19)20)14-21-13-8(3)4-9(17)5-10(13)15(24)25-14/h4-7H,1-3H3.
What are the key properties of 6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one?
6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one has a molecular weight of 371.75 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 66854325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).