diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate

C13H18FN3O5 — CID 155105410

IUPACdiethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CN=O)c1cc(F)n(C)n1
InChIInChI=1S/C13H18FN3O5/c1-4-21-12(18)11(13(19)22-5-2)8(7-15-20)9-6-10(14)17(3)16-9/h6,8,11H,4-5,7H2,1-3H3/t8-/m1/s1
InChIKeyHABFZGCQIBXMKH-MRVPVSSYSA-N
MW315.30 g/mol
LogP1.15
Rot. Bonds8

About diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate

diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate (PubChem CID 155105410) has the molecular formula C13H18FN3O5 and a molecular weight of 315.30 g/mol. Its IUPAC name is diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate
PubChem CID155105410
Molecular FormulaC13H18FN3O5
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Namediethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CN=O)c1cc(F)n(C)n1
InChIInChI=1S/C13H18FN3O5/c1-4-21-12(18)11(13(19)22-5-2)8(7-15-20)9-6-10(14)17(3)16-9/h6,8,11H,4-5,7H2,1-3H3/t8-/m1/s1
InChIKeyHABFZGCQIBXMKH-MRVPVSSYSA-N
XLogP1.15
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate?
The IUPAC name of diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate (CID 155105410) is diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](CN=O)c1cc(F)n(C)n1.
What is the InChIKey of diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate?
The InChIKey is HABFZGCQIBXMKH-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H18FN3O5/c1-4-21-12(18)11(13(19)22-5-2)8(7-15-20)9-6-10(14)17(3)16-9/h6,8,11H,4-5,7H2,1-3H3/t8-/m1/s1.
What are the key properties of diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate?
diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate has a molecular weight of 315.30 g/mol, XLogP of 1.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate is sourced from PubChem (CID 155105410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).