8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one

C14H10Cl2F3N3O3 — CID 18519629

IUPAC8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2c(Cl)cc(F)c(-c3nn(C)c(OC(F)F)c3Cl)c2NC1=O
InChIInChI=1S/C14H10Cl2F3N3O3/c1-4-12(23)20-10-7(6(17)3-5(15)11(10)24-4)9-8(16)13(22(2)21-9)25-14(18)19/h3-4,14H,1-2H3,(H,20,23)
InChIKeyJUIYAVLJSYIDMU-UHFFFAOYSA-N
MW396.15 g/mol
LogP3.85
Rot. Bonds3

About 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one

8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 18519629) has the molecular formula C14H10Cl2F3N3O3 and a molecular weight of 396.15 g/mol. Its IUPAC name is 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID18519629
Molecular FormulaC14H10Cl2F3N3O3
Molecular Weight396.15 g/mol
Exact Mass395.01
IUPAC Name8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2c(Cl)cc(F)c(-c3nn(C)c(OC(F)F)c3Cl)c2NC1=O
InChIInChI=1S/C14H10Cl2F3N3O3/c1-4-12(23)20-10-7(6(17)3-5(15)11(10)24-4)9-8(16)13(22(2)21-9)25-14(18)19/h3-4,14H,1-2H3,(H,20,23)
InChIKeyJUIYAVLJSYIDMU-UHFFFAOYSA-N
XLogP3.85
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.15
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[6-Chloro-3-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-(diacetylamino)-4-fluorophenyl] acetate
CID 56589925
7-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-6-fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 19436759
2-(2-chloro-5-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-4-fluorophenoxy)-N-methyl-propanamide
CID 19436763
4-Chloro-3-[7-fluoro-5-(2-chloropropionylamino)-2H-1,4-benzoxazine-3(4H)-on-6yl]-1-methyl-5-difluoromethoxy-1H-pyrazole
CID 23502528
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23502531
5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23502538
(2R)-5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23514948
(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 23514949
5-amino-6-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 53979058
2-chloro-N-[(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide
CID 56985703
2-[2-Chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-fluorophenoxy]butanamide
CID 57123274
2-chloro-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazin-5-yl]acetamide
CID 76455732

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (CID 18519629) is 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2c(Cl)cc(F)c(-c3nn(C)c(OC(F)F)c3Cl)c2NC1=O.
What is the InChIKey of 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is JUIYAVLJSYIDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3N3O3/c1-4-12(23)20-10-7(6(17)3-5(15)11(10)24-4)9-8(16)13(22(2)21-9)25-14(18)19/h3-4,14H,1-2H3,(H,20,23).
What are the key properties of 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 396.15 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-6-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 18519629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).