6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one

C16H14ClF4N3O2S — CID 15544300

IUPAC6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one
SMILESCC(C)SN1C(=O)COc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc21
InChIInChI=1S/C16H14ClF4N3O2S/c1-7(2)27-24-10-4-8(9(18)5-11(10)26-6-12(24)25)14-13(17)15(16(19,20)21)23(3)22-14/h4-5,7H,6H2,1-3H3
InChIKeyHDROGGIEWYYXJG-UHFFFAOYSA-N
MW423.82 g/mol
LogP4.68
Rot. Bonds3

About 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one

6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one (PubChem CID 15544300) has the molecular formula C16H14ClF4N3O2S and a molecular weight of 423.82 g/mol. Its IUPAC name is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one
PubChem CID15544300
Molecular FormulaC16H14ClF4N3O2S
Molecular Weight423.82 g/mol
Exact Mass423.04
IUPAC Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one
SMILESCC(C)SN1C(=O)COc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc21
InChIInChI=1S/C16H14ClF4N3O2S/c1-7(2)27-24-10-4-8(9(18)5-11(10)26-6-12(24)25)14-13(17)15(16(19,20)21)23(3)22-14/h4-5,7H,6H2,1-3H3
InChIKeyHDROGGIEWYYXJG-UHFFFAOYSA-N
XLogP4.68
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one (CID 15544300) is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one is CC(C)SN1C(=O)COc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc21.
What is the InChIKey of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one?
The InChIKey is HDROGGIEWYYXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N3O2S/c1-7(2)27-24-10-4-8(9(18)5-11(10)26-6-12(24)25)14-13(17)15(16(19,20)21)23(3)22-14/h4-5,7H,6H2,1-3H3.
What are the key properties of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one?
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one has a molecular weight of 423.82 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 15544300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).