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

C14H10ClF4N3O2 — CID 23502531

IUPAC6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc2NC1=O
InChIInChI=1S/C14H10ClF4N3O2/c1-5-13(23)20-8-3-6(7(16)4-9(8)24-5)11-10(15)12(14(17,18)19)22(2)21-11/h3-5H,1-2H3,(H,20,23)
InChIKeyOWHTVTUIFPAPJV-UHFFFAOYSA-N
MW363.70 g/mol
LogP3.62
Rot. Bonds1

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

6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 23502531) has the molecular formula C14H10ClF4N3O2 and a molecular weight of 363.70 g/mol. Its IUPAC name is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID23502531
Molecular FormulaC14H10ClF4N3O2
Molecular Weight363.70 g/mol
Exact Mass363.04
IUPAC Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc2NC1=O
InChIInChI=1S/C14H10ClF4N3O2/c1-5-13(23)20-8-3-6(7(16)4-9(8)24-5)11-10(15)12(14(17,18)19)22(2)21-11/h3-5H,1-2H3,(H,20,23)
InChIKeyOWHTVTUIFPAPJV-UHFFFAOYSA-N
XLogP3.62
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.70
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (CID 23502531) is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc2NC1=O.
What is the InChIKey of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is OWHTVTUIFPAPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4N3O2/c1-5-13(23)20-8-3-6(7(16)4-9(8)24-5)11-10(15)12(14(17,18)19)22(2)21-11/h3-5H,1-2H3,(H,20,23).
What are the key properties of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 363.70 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23502531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).