ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate

C16H17F3N2O6 — CID 156771834

IUPACethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COc2ccc(OCC(O)(O)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H17F3N2O6/c1-2-25-14(22)11-7-20-21(8-11)10-27-13-5-3-12(4-6-13)26-9-15(23,24)16(17,18)19/h3-8,23-24H,2,9-10H2,1H3
InChIKeyDLDTWFRJLVJXKJ-UHFFFAOYSA-N
MW390.31 g/mol
LogP1.72
Rot. Bonds8

About ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate

ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate (PubChem CID 156771834) has the molecular formula C16H17F3N2O6 and a molecular weight of 390.31 g/mol. Its IUPAC name is ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate
PubChem CID156771834
Molecular FormulaC16H17F3N2O6
Molecular Weight390.31 g/mol
Exact Mass390.10
IUPAC Nameethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(COc2ccc(OCC(O)(O)C(F)(F)F)cc2)c1
InChIInChI=1S/C16H17F3N2O6/c1-2-25-14(22)11-7-20-21(8-11)10-27-13-5-3-12(4-6-13)26-9-15(23,24)16(17,18)19/h3-8,23-24H,2,9-10H2,1H3
InChIKeyDLDTWFRJLVJXKJ-UHFFFAOYSA-N
XLogP1.72
TPSA103.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate (CID 156771834) is ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(COc2ccc(OCC(O)(O)C(F)(F)F)cc2)c1.
What is the InChIKey of ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate?
The InChIKey is DLDTWFRJLVJXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O6/c1-2-25-14(22)11-7-20-21(8-11)10-27-13-5-3-12(4-6-13)26-9-15(23,24)16(17,18)19/h3-8,23-24H,2,9-10H2,1H3.
What are the key properties of ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate?
ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate has a molecular weight of 390.31 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-(3,3,3-trifluoro-2,2-dihydroxypropoxy)phenoxy]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 156771834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).