ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate

C10H12F3N3O4 — CID 132586258

IUPACethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate
SMILESCCOC(=O)CC(n1nc([N+](=O)[O-])cc1C)C(F)(F)F
InChIInChI=1S/C10H12F3N3O4/c1-3-20-9(17)5-7(10(11,12)13)15-6(2)4-8(14-15)16(18)19/h4,7H,3,5H2,1-2H3
InChIKeyMSBKUDUJKVJIPK-UHFFFAOYSA-N
MW295.22 g/mol
LogP2.16
Rot. Bonds5

About ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate

ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate (PubChem CID 132586258) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate
PubChem CID132586258
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Nameethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate
SMILESCCOC(=O)CC(n1nc([N+](=O)[O-])cc1C)C(F)(F)F
InChIInChI=1S/C10H12F3N3O4/c1-3-20-9(17)5-7(10(11,12)13)15-6(2)4-8(14-15)16(18)19/h4,7H,3,5H2,1-2H3
InChIKeyMSBKUDUJKVJIPK-UHFFFAOYSA-N
XLogP2.16
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 52.16
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

4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanoic acid
CID 4138565
ethyl (5-methyl-3-nitro-1H-pyrazol-1-yl)acetate
CID 771926
3-(5-Nitro-3-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid
CID 45602075
3-(3-Nitro-5-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid
CID 45602076
2-(3-Nitro-5-(trifluoromethyl)-1H-pyrazol-1-yl)propanoic acid
CID 45602077
(2S)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 51698637
(2R)-2-[3-nitro-5-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 51698639
Ethyl 3-(5-cyclopropyl-3-nitro-1H-pyrazol-1-yl)-4,4,4-trifluorobutanoate
CID 132586177
4,4,4-Trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoic acid
CID 132586273
Acetic acid 1-methyl-2-(5-methyl-3-nitro-pyrazol-1-yl)-ethyl ester
CID 66891631
Methyl 4-(3-methyl-5-nitropyrazol-1-yl)butanoate
CID 130299221
1-(3-Methoxypropyl)-5-methyl-3-nitropyrazole
CID 135374787

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate (CID 132586258) is ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate is CCOC(=O)CC(n1nc([N+](=O)[O-])cc1C)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate?
The InChIKey is MSBKUDUJKVJIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c1-3-20-9(17)5-7(10(11,12)13)15-6(2)4-8(14-15)16(18)19/h4,7H,3,5H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate?
ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate has a molecular weight of 295.22 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-(5-methyl-3-nitropyrazol-1-yl)butanoate is sourced from PubChem (CID 132586258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).