diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate

C14H20F3N3O6 — CID 154618005

IUPACdiethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CN(O)O)c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C14H20F3N3O6/c1-4-25-12(21)10(13(22)26-5-2)9(7-20(23)24)8-6-18-19(3)11(8)14(15,16)17/h6,9-10,23-24H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyZHWZTLAOGKASPN-SECBINFHSA-N
MW383.32 g/mol
LogP1.35
Rot. Bonds8

About diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate

diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate (PubChem CID 154618005) has the molecular formula C14H20F3N3O6 and a molecular weight of 383.32 g/mol. Its IUPAC name is diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
PubChem CID154618005
Molecular FormulaC14H20F3N3O6
Molecular Weight383.32 g/mol
Exact Mass383.13
IUPAC Namediethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CN(O)O)c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C14H20F3N3O6/c1-4-25-12(21)10(13(22)26-5-2)9(7-20(23)24)8-6-18-19(3)11(8)14(15,16)17/h6,9-10,23-24H,4-5,7H2,1-3H3/t9-/m1/s1
InChIKeyZHWZTLAOGKASPN-SECBINFHSA-N
XLogP1.35
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
CID 154618000
ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
CID 154618002
diethyl 2-[(1S)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate
CID 154618025
Diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate
CID 155024397
Diethyl 2-[2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
CID 155024463
Diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
CID 155024498
diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate
CID 155104914
ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
CID 155612908
carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
CID 159170448
ethyl (4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
CID 174336326
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 53618852
3-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutanoic acid
CID 79583676

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate?
The IUPAC name of diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate (CID 154618005) is diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](CN(O)O)c1cnn(C)c1C(F)(F)F.
What is the InChIKey of diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate?
The InChIKey is ZHWZTLAOGKASPN-SECBINFHSA-N. The full InChI is InChI=1S/C14H20F3N3O6/c1-4-25-12(21)10(13(22)26-5-2)9(7-20(23)24)8-6-18-19(3)11(8)14(15,16)17/h6,9-10,23-24H,4-5,7H2,1-3H3/t9-/m1/s1.
What are the key properties of diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate?
diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate has a molecular weight of 383.32 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate is sourced from PubChem (CID 154618005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).