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

C14H10ClF4N3O2 — CID 23514949

IUPAC(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2cc(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)/t5-/m1/s1
InChIKeyOWHTVTUIFPAPJV-RXMQYKEDSA-N
MW363.70 g/mol
LogP3.62
Rot. Bonds1

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

(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 23514949) has the molecular formula C14H10ClF4N3O2 and a molecular weight of 363.70 g/mol. Its IUPAC name is (2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID23514949
Molecular FormulaC14H10ClF4N3O2
Molecular Weight363.70 g/mol
Exact Mass363.04
IUPAC Name(2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@H]1Oc2cc(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)/t5-/m1/s1
InChIKeyOWHTVTUIFPAPJV-RXMQYKEDSA-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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Related Compounds

6-(1-(4-Fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-1,4-benzoxazin-3(4H)-one
CID 24883012
6-[1-(2,2-Difluoro-3-Hydroxypropyl)-5-(4-Fluorophenyl)-3-Methyl-1h-Pyrazol-4-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 59281403
6-(1-o-Tolyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883011
8-Fluoro-6-(1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 24883054
6-[5-(4-Fluorophenyl)-1,3-dimethyl-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 45275745
6-(3-Ethyl-1-(4-fluorophenyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925792
6-(1-(4-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925793
6-(1-(4-Fluorophenyl)-3-(perfluoroethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925794
6-(1-(2-Fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925905
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-(1-p-Tolyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925909

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (CID 23514949) is (2R)-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 (2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is C[C@H]1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc2NC1=O.
What is the InChIKey of (2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is OWHTVTUIFPAPJV-RXMQYKEDSA-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)/t5-/m1/s1.
What are the key properties of (2R)-6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
(2R)-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 (2R)-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 23514949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).