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

C13H8ClF4N3O3 — CID 70180895

IUPAC6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one
SMILESCn1nc(-c2cc3c(cc2F)OCC(=O)N3O)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O3/c1-20-12(13(16,17)18)10(14)11(19-20)5-2-7-8(3-6(5)15)24-4-9(22)21(7)23/h2-3,23H,4H2,1H3
InChIKeyJOUGWIVQEMQBKF-UHFFFAOYSA-N
MW365.67 g/mol
LogP3.01
Rot. Bonds1

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

6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one (PubChem CID 70180895) has the molecular formula C13H8ClF4N3O3 and a molecular weight of 365.67 g/mol. Its IUPAC name is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one
PubChem CID70180895
Molecular FormulaC13H8ClF4N3O3
Molecular Weight365.67 g/mol
Exact Mass365.02
IUPAC Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one
SMILESCn1nc(-c2cc3c(cc2F)OCC(=O)N3O)c(Cl)c1C(F)(F)F
InChIInChI=1S/C13H8ClF4N3O3/c1-20-12(13(16,17)18)10(14)11(19-20)5-2-7-8(3-6(5)15)24-4-9(22)21(7)23/h2-3,23H,4H2,1H3
InChIKeyJOUGWIVQEMQBKF-UHFFFAOYSA-N
XLogP3.01
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1-(2-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925907
6-(1-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925908
6-[5-(4-fluorophenyl)-3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281363
6-[5-(2,4-difluorophenyl)-1,3-dimethylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281599
8-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,11-dione
CID 12993821
4-chloro-3-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15278574
(4-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-5-fluoro-2-nitrophenoxy)acetic acid, butyl ester
CID 15278575
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-propan-2-ylsulfanyl-1,4-benzoxazin-3-one
CID 15544300
7-Fluoro-4-methyl-6-(3-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-1,4-benzoxazin-3-one
CID 18684545
7-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-6-fluoro-4-(2-propynyl)-2H-1,4-benzoxazin-3(4H)-one
CID 19436746
2-[4-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetic acid
CID 19436754
7-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-6-fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 19436759

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one (CID 70180895) is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one is Cn1nc(-c2cc3c(cc2F)OCC(=O)N3O)c(Cl)c1C(F)(F)F.
What is the InChIKey of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one?
The InChIKey is JOUGWIVQEMQBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF4N3O3/c1-20-12(13(16,17)18)10(14)11(19-20)5-2-7-8(3-6(5)15)24-4-9(22)21(7)23/h2-3,23H,4H2,1H3.
What are the key properties of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one?
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-1,4-benzoxazin-3-one has a molecular weight of 365.67 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 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-hydroxy-1,4-benzoxazin-3-one is sourced from PubChem (CID 70180895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).