methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate

C20H12BrClF2N4O4 — CID 168933118

IUPACmethyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1cc(C)c2nc(-c3cc(Br)nn3-c3ncccc3Cl)oc(=O)c2c1
InChIInChI=1S/C20H12BrClF2N4O4/c1-9-6-10(20(23,24)19(30)31-2)7-11-15(9)26-17(32-18(11)29)13-8-14(21)27-28(13)16-12(22)4-3-5-25-16/h3-8H,1-2H3
InChIKeyOTSNBUDSWPYKJP-UHFFFAOYSA-N
MW525.69 g/mol
LogP4.42
Rot. Bonds4

About methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate

methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate (PubChem CID 168933118) has the molecular formula C20H12BrClF2N4O4 and a molecular weight of 525.69 g/mol. Its IUPAC name is methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate
PubChem CID168933118
Molecular FormulaC20H12BrClF2N4O4
Molecular Weight525.69 g/mol
Exact Mass523.97
IUPAC Namemethyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1cc(C)c2nc(-c3cc(Br)nn3-c3ncccc3Cl)oc(=O)c2c1
InChIInChI=1S/C20H12BrClF2N4O4/c1-9-6-10(20(23,24)19(30)31-2)7-11-15(9)26-17(32-18(11)29)13-8-14(21)27-28(13)16-12(22)4-3-5-25-16/h3-8H,1-2H3
InChIKeyOTSNBUDSWPYKJP-UHFFFAOYSA-N
XLogP4.42
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-6-(trifluoromethyl)-3,1-benzoxazin-4-one
CID 168933126
8-bromo-2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-3,1-benzoxazin-4-one
CID 66853885
6-chloro-2-[3-chloro-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 21113390
2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-ethyl-3,1-benzoxazin-4-one
CID 66854279
2-[1-(3-chloro-2-pyridinyl)-3-(fluoromethoxy)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazine-6-carbonitrile
CID 141257181
5-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 69194191
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,3,3,3-heptafluoropropyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 59530052
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(3,3-difluoropyrrolidin-1-yl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 151289523
6-chloro-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one;N-[4-chloro-2-methyl-6-(oxetan-2-ylmethylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 159139297
6-chloro-2-[4,5-dichloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-3,1-benzoxazin-4-one
CID 66854458
2-benzyl-7-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-5-methylpyrazolo[3,4-f][3,1]benzoxazin-9-one
CID 167443092
2-[3-bromo-1-(6-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-3,1-benzoxazin-4-one
CID 145074986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate?
The IUPAC name of methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate (CID 168933118) is methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate?
The canonical SMILES for methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate is COC(=O)C(F)(F)c1cc(C)c2nc(-c3cc(Br)nn3-c3ncccc3Cl)oc(=O)c2c1.
What is the InChIKey of methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate?
The InChIKey is OTSNBUDSWPYKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrClF2N4O4/c1-9-6-10(20(23,24)19(30)31-2)7-11-15(9)26-17(32-18(11)29)13-8-14(21)27-28(13)16-12(22)4-3-5-25-16/h3-8H,1-2H3.
What are the key properties of methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate?
methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate has a molecular weight of 525.69 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-bromo-1-(3-chloro-2-pyridinyl)pyrazol-5-yl]-8-methyl-4-oxo-3,1-benzoxazin-6-yl]-2,2-difluoroacetate is sourced from PubChem (CID 168933118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).