ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate

C12H18FN3O4 — CID 154618004

IUPACethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cc(F)n(C)n1
InChIInChI=1S/C12H18FN3O4/c1-4-8(12(17)20-5-2)9(7-16(18)19)10-6-11(13)15(3)14-10/h6,8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyFFIWJFFWVWNEKI-GKAPJAKFSA-N
MW287.29 g/mol
LogP1.51
Rot. Bonds7

About ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate

ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate (PubChem CID 154618004) has the molecular formula C12H18FN3O4 and a molecular weight of 287.29 g/mol. Its IUPAC name is ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate
PubChem CID154618004
Molecular FormulaC12H18FN3O4
Molecular Weight287.29 g/mol
Exact Mass287.13
IUPAC Nameethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cc(F)n(C)n1
InChIInChI=1S/C12H18FN3O4/c1-4-8(12(17)20-5-2)9(7-16(18)19)10-6-11(13)15(3)14-10/h6,8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyFFIWJFFWVWNEKI-GKAPJAKFSA-N
XLogP1.51
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154617837
diethyl 2-[(1R)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154617983
diethyl 2-[(1R)-2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
CID 154618000
diethyl 2-[(1R)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 154618001
ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
CID 154618033
Diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154673431
Diethyl 2-[2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 155024464
Diethyl 2-[2-(dihydroxyamino)-1-(5-fluoro-1-methylpyrazol-3-yl)ethyl]propanedioate
CID 155024498
diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]propanedioate
CID 155032870
(3R)-2-ethoxycarbonyl-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoic acid
CID 155046788
diethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitrosoethyl]propanedioate
CID 155105410
ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
CID 155612908

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate?
The IUPAC name of ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate (CID 154618004) is ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate.
What is the SMILES notation for ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate?
The canonical SMILES for ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate is CCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cc(F)n(C)n1.
What is the InChIKey of ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate?
The InChIKey is FFIWJFFWVWNEKI-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18FN3O4/c1-4-8(12(17)20-5-2)9(7-16(18)19)10-6-11(13)15(3)14-10/h6,8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate?
ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate has a molecular weight of 287.29 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate is sourced from PubChem (CID 154618004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).