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

C13H18F3N3O4 — CID 155612908

IUPACethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O4/c1-4-8(12(20)23-5-2)10(7-19(21)22)9-6-17-18(3)11(9)13(14,15)16/h6,8,10H,4-5,7H2,1-3H3/t8?,10-/m0/s1
InChIKeyAJKMHRGZGBIMRE-HTLJXXAVSA-N
MW337.30 g/mol
LogP2.39
Rot. Bonds7

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

ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate (PubChem CID 155612908) has the molecular formula C13H18F3N3O4 and a molecular weight of 337.30 g/mol. Its IUPAC name is ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate.

Molecular Properties

Compound Nameethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
PubChem CID155612908
Molecular FormulaC13H18F3N3O4
Molecular Weight337.30 g/mol
Exact Mass337.12
IUPAC Nameethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
SMILESCCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F
InChIInChI=1S/C13H18F3N3O4/c1-4-8(12(20)23-5-2)10(7-19(21)22)9-6-17-18(3)11(9)13(14,15)16/h6,8,10H,4-5,7H2,1-3H3/t8?,10-/m0/s1
InChIKeyAJKMHRGZGBIMRE-HTLJXXAVSA-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

ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate
CID 154618004
diethyl 2-[(1S)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
CID 154618005
Diethyl 2-[2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]propanedioate
CID 155024463
diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-nitroethyl]propanedioate
CID 155104914
ethyl (3S)-2-ethyl-3-(5-fluoro-1-methylpyrazol-4-yl)-4-nitrobutanoate
CID 155612909
carbon dioxide;ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate
CID 159170448
carbon dioxide;1-methyl-4-[(2S)-3-methyl-1-nitropentan-2-yl]-5-(trifluoromethyl)pyrazole
CID 160975665
Tert-butyl 2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]cyclopropane-1-carboxylate
CID 168180903
ethyl 2-[(1R)-1-(5-fluoro-1-methylpyrazol-3-yl)-2-nitroethyl]pentanoate
CID 174336270
Ethyl 2-[1-(5-fluoro-1-methylpyrazol-4-yl)-2-nitroethyl]pentanoate
CID 174336279
[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]methyl 3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 53618852
3-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutanoic acid
CID 79583676

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate?
The IUPAC name of ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate (CID 155612908) is ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate.
What is the SMILES notation for ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate?
The canonical SMILES for ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate is CCOC(=O)C(CC)[C@H](C[N+](=O)[O-])c1cnn(C)c1C(F)(F)F.
What is the InChIKey of ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate?
The InChIKey is AJKMHRGZGBIMRE-HTLJXXAVSA-N. The full InChI is InChI=1S/C13H18F3N3O4/c1-4-8(12(20)23-5-2)10(7-19(21)22)9-6-17-18(3)11(9)13(14,15)16/h6,8,10H,4-5,7H2,1-3H3/t8?,10-/m0/s1.
What are the key properties of ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate?
ethyl (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-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 (3S)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-4-nitrobutanoate is sourced from PubChem (CID 155612908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).