ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate

C16H16F3N3O5 — CID 139934984

IUPACethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)nc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O5/c1-4-26-15(23)11-8-21(9(2)3)20-14(11)27-10-5-6-13(22(24)25)12(7-10)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyPZFXIHMZLGKFTL-UHFFFAOYSA-N
MW387.31 g/mol
LogP4.36
Rot. Bonds6

About ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate

ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate (PubChem CID 139934984) has the molecular formula C16H16F3N3O5 and a molecular weight of 387.31 g/mol. Its IUPAC name is ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate
PubChem CID139934984
Molecular FormulaC16H16F3N3O5
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Nameethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C(C)C)nc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O5/c1-4-26-15(23)11-8-21(9(2)3)20-14(11)27-10-5-6-13(22(24)25)12(7-10)16(17,18)19/h5-9H,4H2,1-3H3
InChIKeyPZFXIHMZLGKFTL-UHFFFAOYSA-N
XLogP4.36
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[4-amino-3-(trifluoromethyl)phenoxy]-1-ethylpyrazole-4-carboxylate
CID 139934929
ethyl 2-nitro-5-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]benzoate
CID 21287085
ethyl 1-methyl-3-[2-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934970
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
ethyl 6-nitro-2-oxo-7-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 18536756
1-[4-[4-[4-nitro-3-(trifluoromethyl)phenoxy]phenyl]piperazin-1-yl]ethanone
CID 2541754
ethyl 1-(2-fluoroethyl)-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
CID 139934928
ethyl 4-(4-chlorophenoxy)-2-(trifluoromethyl)benzoate
CID 167437593
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate
CID 58017631
2-[4-nitro-3-(trifluoromethyl)phenoxy]acetyl chloride
CID 14040428
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate (CID 139934984) is ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate is CCOC(=O)c1cn(C(C)C)nc1Oc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate?
The InChIKey is PZFXIHMZLGKFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5/c1-4-26-15(23)11-8-21(9(2)3)20-14(11)27-10-5-6-13(22(24)25)12(7-10)16(17,18)19/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate?
ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate has a molecular weight of 387.31 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-nitro-3-(trifluoromethyl)phenoxy]-1-propan-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 139934984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).