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

C14H10ClF4N3O3 — CID 70180913

IUPAC6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc2N(O)C1=O
InChIInChI=1S/C14H10ClF4N3O3/c1-5-13(23)22(24)8-3-6(7(16)4-9(8)25-5)11-10(15)12(14(17,18)19)21(2)20-11/h3-5,24H,1-2H3
InChIKeyRLHKQTIGCHJWMP-UHFFFAOYSA-N
MW379.70 g/mol
LogP3.40
Rot. Bonds1

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

6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one (PubChem CID 70180913) has the molecular formula C14H10ClF4N3O3 and a molecular weight of 379.70 g/mol. Its IUPAC name is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one
PubChem CID70180913
Molecular FormulaC14H10ClF4N3O3
Molecular Weight379.70 g/mol
Exact Mass379.03
IUPAC Name6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc2N(O)C1=O
InChIInChI=1S/C14H10ClF4N3O3/c1-5-13(23)22(24)8-3-6(7(16)4-9(8)25-5)11-10(15)12(14(17,18)19)21(2)20-11/h3-5,24H,1-2H3
InChIKeyRLHKQTIGCHJWMP-UHFFFAOYSA-N
XLogP3.40
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.70
LogP ≤ 53.40
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
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
6-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
6-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-7-fluoro-2H-1,4-benzoxazin-3(4H)-one
CID 19436768
6-(3-Chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22625619
4-But-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
CID 22625629

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one (CID 70180913) is 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-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-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one is CC1Oc2cc(F)c(-c3nn(C)c(C(F)(F)F)c3Cl)cc2N(O)C1=O.
What is the InChIKey of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is RLHKQTIGCHJWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4N3O3/c1-5-13(23)22(24)8-3-6(7(16)4-9(8)25-5)11-10(15)12(14(17,18)19)21(2)20-11/h3-5,24H,1-2H3.
What are the key properties of 6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one?
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-hydroxy-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 379.70 g/mol, XLogP of 3.40, 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-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 70180913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).