diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate

C14H18F3N3O6 — CID 154673431

IUPACdiethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C14H18F3N3O6/c1-4-25-12(21)11(13(22)26-5-2)8(7-20(23)24)9-6-10(14(15,16)17)19(3)18-9/h6,8,11H,4-5,7H2,1-3H3
InChIKeyHYPWENYFGHTUTE-UHFFFAOYSA-N
MW381.31 g/mol
LogP1.54
Rot. Bonds8

About diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate

diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate (PubChem CID 154673431) has the molecular formula C14H18F3N3O6 and a molecular weight of 381.31 g/mol. Its IUPAC name is diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
PubChem CID154673431
Molecular FormulaC14H18F3N3O6
Molecular Weight381.31 g/mol
Exact Mass381.11
IUPAC Namediethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C14H18F3N3O6/c1-4-25-12(21)11(13(22)26-5-2)8(7-20(23)24)9-6-10(14(15,16)17)19(3)18-9/h6,8,11H,4-5,7H2,1-3H3
InChIKeyHYPWENYFGHTUTE-UHFFFAOYSA-N
XLogP1.54
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate
CID 154618004
ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
CID 154618033
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
carbon dioxide;ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
CID 161075563

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate?
The IUPAC name of diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate (CID 154673431) is diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate?
The InChIKey is HYPWENYFGHTUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O6/c1-4-25-12(21)11(13(22)26-5-2)8(7-20(23)24)9-6-10(14(15,16)17)19(3)18-9/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate?
diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate has a molecular weight of 381.31 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate is sourced from PubChem (CID 154673431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).