ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate

C13H18F3N3O4 — CID 154618033

IUPACethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C13H18F3N3O4/c1-4-8(12(20)23-5-2)9(7-19(21)22)10-6-11(13(14,15)16)18(3)17-10/h6,8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyHZUNSVUDLSBEBP-GKAPJAKFSA-N
MW337.30 g/mol
LogP2.39
Rot. Bonds7

About ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate

ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate (PubChem CID 154618033) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
PubChem CID154618033
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Nameethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1
InChIInChI=1S/C13H18F3N3O4/c1-4-8(12(20)23-5-2)9(7-19(21)22)10-6-11(13(14,15)16)18(3)17-10/h6,8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1
InChIKeyHZUNSVUDLSBEBP-GKAPJAKFSA-N
XLogP2.39
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.39
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-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate
CID 154618004
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
carbon dioxide;1-methyl-3-[(2R)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole
CID 160507427

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate?
The IUPAC name of ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate (CID 154618033) is ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate.
What is the SMILES notation for ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate?
The canonical SMILES for ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate is CCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cc(C(F)(F)F)n(C)n1.
What is the InChIKey of ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate?
The InChIKey is HZUNSVUDLSBEBP-GKAPJAKFSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c1-4-8(12(20)23-5-2)9(7-19(21)22)10-6-11(13(14,15)16)18(3)17-10/h6,8-9H,4-5,7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate?
ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate has a molecular weight of 337.30 g/mol, XLogP of 2.39, 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-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate is sourced from PubChem (CID 154618033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).