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

C13H9ClF4N4O2 — CID 23502536

IUPAC5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2c(F)cc3c(c2N)NC(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H9ClF4N4O2/c1-22-12(13(16,17)18)8(14)11(21-22)7-4(15)2-5-10(9(7)19)20-6(23)3-24-5/h2H,3,19H2,1H3,(H,20,23)
InChIKeyZGPXSSFCUPDHAG-UHFFFAOYSA-N
MW364.69 g/mol
LogP2.81
Rot. Bonds1

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

5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 23502536) has the molecular formula C13H9ClF4N4O2 and a molecular weight of 364.69 g/mol. Its IUPAC name is 5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID23502536
Molecular FormulaC13H9ClF4N4O2
Molecular Weight364.69 g/mol
Exact Mass364.04
IUPAC Name5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCn1nc(-c2c(F)cc3c(c2N)NC(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H9ClF4N4O2/c1-22-12(13(16,17)18)8(14)11(21-22)7-4(15)2-5-10(9(7)19)20-6(23)3-24-5/h2H,3,19H2,1H3,(H,20,23)
InChIKeyZGPXSSFCUPDHAG-UHFFFAOYSA-N
XLogP2.81
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.69
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 23502536) is 5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one is Cn1nc(-c2c(F)cc3c(c2N)NC(=O)CO3)c(Cl)c1C(F)(F)F.
What is the InChIKey of 5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is ZGPXSSFCUPDHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF4N4O2/c1-22-12(13(16,17)18)8(14)11(21-22)7-4(15)2-5-10(9(7)19)20-6(23)3-24-5/h2H,3,19H2,1H3,(H,20,23).
What are the key properties of 5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one?
5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 364.69 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23502536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).