diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate

C13H20FN3O6 — CID 155024397

IUPACdiethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CN(O)O)c1cnn(C)c1F
InChIInChI=1S/C13H20FN3O6/c1-4-22-12(18)10(13(19)23-5-2)9(7-17(20)21)8-6-15-16(3)11(8)14/h6,9-10,20-21H,4-5,7H2,1-3H3
InChIKeyMRDVRRFCUAKECC-UHFFFAOYSA-N
MW333.32 g/mol
LogP0.47
Rot. Bonds8

About diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate

diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate (PubChem CID 155024397) has the molecular formula C13H20FN3O6 and a molecular weight of 333.32 g/mol. Its IUPAC name is diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate
PubChem CID155024397
Molecular FormulaC13H20FN3O6
Molecular Weight333.32 g/mol
Exact Mass333.13
IUPAC Namediethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(CN(O)O)c1cnn(C)c1F
InChIInChI=1S/C13H20FN3O6/c1-4-22-12(18)10(13(19)23-5-2)9(7-17(20)21)8-6-15-16(3)11(8)14/h6,9-10,20-21H,4-5,7H2,1-3H3
InChIKeyMRDVRRFCUAKECC-UHFFFAOYSA-N
XLogP0.47
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 50.47
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate (CID 155024397) is diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(CN(O)O)c1cnn(C)c1F.
What is the InChIKey of diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate?
The InChIKey is MRDVRRFCUAKECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O6/c1-4-22-12(18)10(13(19)23-5-2)9(7-17(20)21)8-6-15-16(3)11(8)14/h6,9-10,20-21H,4-5,7H2,1-3H3.
What are the key properties of diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate?
diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate has a molecular weight of 333.32 g/mol, XLogP of 0.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-4-yl)ethyl]propanedioate is sourced from PubChem (CID 155024397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).