[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate

C15H15F2N3O4 — CID 135370865

IUPAC[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate
SMILESCOCc1nn(C)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C15H15F2N3O4/c1-20-14(18)13(10(19-20)6-23-2)15(22)24-7-11(21)12-8(16)4-3-5-9(12)17/h3-5H,6-7,18H2,1-2H3
InChIKeyVLQZZWWQDQKWCM-UHFFFAOYSA-N
MW339.30 g/mol
LogP1.47
Rot. Bonds6

About [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate

[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate (PubChem CID 135370865) has the molecular formula C15H15F2N3O4 and a molecular weight of 339.30 g/mol. Its IUPAC name is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate
PubChem CID135370865
Molecular FormulaC15H15F2N3O4
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate
SMILESCOCc1nn(C)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F
InChIInChI=1S/C15H15F2N3O4/c1-20-14(18)13(10(19-20)6-23-2)15(22)24-7-11(21)12-8(16)4-3-5-9(12)17/h3-5H,6-7,18H2,1-2H3
InChIKeyVLQZZWWQDQKWCM-UHFFFAOYSA-N
XLogP1.47
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-[(2,2-Dimethylpropanoylamino)methyl]-2-fluorophenyl]-2-oxoethyl] 5-amino-1-ethyl-3-methylpyrazole-4-carboxylate
CID 135370771
[2-(2,4-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-propylpyrazole-4-carboxylate
CID 135370777
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-methyl-1-(2-morpholin-4-ylethyl)pyrazole-4-carboxylate
CID 135370788
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370810
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxylate
CID 135370821
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-[(4-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 135370866
[2-(2-Chloro-6-fluorophenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370868
[2-(4-Methoxyphenyl)-2-oxoethyl] 5-amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 135370900
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-benzyl-3-methylpyrazole-4-carboxylate
CID 135370968
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-3-ethyl-1-(2-methylsulfonylethyl)pyrazole-4-carboxylate
CID 135370974
Ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate
CID 135371028
[2-(2,6-Difluorophenyl)-2-oxoethyl] 5-amino-1-cyclohexyl-3-methylpyrazole-4-carboxylate
CID 135371029

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate (CID 135370865) is [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate is COCc1nn(C)c(N)c1C(=O)OCC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is VLQZZWWQDQKWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O4/c1-20-14(18)13(10(19-20)6-23-2)15(22)24-7-11(21)12-8(16)4-3-5-9(12)17/h3-5H,6-7,18H2,1-2H3.
What are the key properties of [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate?
[2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 339.30 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluorophenyl)-2-oxoethyl] 5-amino-3-(methoxymethyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135370865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).