ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate

C15H14F3N3O5 — CID 139934918

IUPACethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn(C)c1C
InChIInChI=1S/C15H14F3N3O5/c1-4-25-14(22)12-8(2)20(3)19-13(12)26-9-5-6-11(21(23)24)10(7-9)15(16,17)18/h5-7H,4H2,1-3H3
InChIKeyDSEOADXJTITSRT-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.62
Rot. Bonds5

About ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate

ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate (PubChem CID 139934918) has the molecular formula C15H14F3N3O5 and a molecular weight of 373.29 g/mol. Its IUPAC name is ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
PubChem CID139934918
Molecular FormulaC15H14F3N3O5
Molecular Weight373.29 g/mol
Exact Mass373.09
IUPAC Nameethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn(C)c1C
InChIInChI=1S/C15H14F3N3O5/c1-4-25-14(22)12-8(2)20(3)19-13(12)26-9-5-6-11(21(23)24)10(7-9)15(16,17)18/h5-7H,4H2,1-3H3
InChIKeyDSEOADXJTITSRT-UHFFFAOYSA-N
XLogP3.62
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate (CID 139934918) is ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate is CCOC(=O)c1c(Oc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nn(C)c1C.
What is the InChIKey of ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate?
The InChIKey is DSEOADXJTITSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O5/c1-4-25-14(22)12-8(2)20(3)19-13(12)26-9-5-6-11(21(23)24)10(7-9)15(16,17)18/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate?
ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate has a molecular weight of 373.29 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylate is sourced from PubChem (CID 139934918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).