[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate

C19H21F2N3O7S — CID 55468186

IUPAC[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c1OC(F)F
InChIInChI=1S/C19H21F2N3O7S/c1-11-8-15(24(23-11)12-6-7-32(27,28)10-12)22-16(25)9-30-18(26)13-4-3-5-14(29-2)17(13)31-19(20)21/h3-5,8,12,19H,6-7,9-10H2,1-2H3,(H,22,25)
InChIKeyRBQDXOLTBXJZBZ-UHFFFAOYSA-N
MW473.45 g/mol
LogP1.96
Rot. Bonds8

About [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate

[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 55468186) has the molecular formula C19H21F2N3O7S and a molecular weight of 473.45 g/mol. Its IUPAC name is [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
PubChem CID55468186
Molecular FormulaC19H21F2N3O7S
Molecular Weight473.45 g/mol
Exact Mass473.11
IUPAC Name[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c1OC(F)F
InChIInChI=1S/C19H21F2N3O7S/c1-11-8-15(24(23-11)12-6-7-32(27,28)10-12)22-16(25)9-30-18(26)13-4-3-5-14(29-2)17(13)31-19(20)21/h3-5,8,12,19H,6-7,9-10H2,1-2H3,(H,22,25)
InChIKeyRBQDXOLTBXJZBZ-UHFFFAOYSA-N
XLogP1.96
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 27543096
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326230
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18292356
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55468653
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55936129
N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-(6-methyl-4-oxopyran-3-yl)oxyacetamide
CID 95859500
2-(2,4-dichlorophenoxy)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 45283901
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
2-[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55560320
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide
CID 166188654
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate (CID 55468186) is [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c1OC(F)F.
What is the InChIKey of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is RBQDXOLTBXJZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O7S/c1-11-8-15(24(23-11)12-6-7-32(27,28)10-12)22-16(25)9-30-18(26)13-4-3-5-14(29-2)17(13)31-19(20)21/h3-5,8,12,19H,6-7,9-10H2,1-2H3,(H,22,25).
What are the key properties of [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 473.45 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 55468186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).