ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate

C22H27F3N2O5 — CID 90460871

IUPACethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn([C@H]2CCCCO2)c1-c1cc(OCCOC)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N2O5/c1-4-30-21(28)19-14(2)26-27(18-7-5-6-8-32-18)20(19)15-11-16(22(23,24)25)13-17(12-15)31-10-9-29-3/h11-13,18H,4-10H2,1-3H3/t18-/m1/s1
InChIKeyVFEXBRXANAOVEB-GOSISDBHSA-N
MW456.46 g/mol
LogP4.78
Rot. Bonds8

About ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate

ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate (PubChem CID 90460871) has the molecular formula C22H27F3N2O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate
PubChem CID90460871
Molecular FormulaC22H27F3N2O5
Molecular Weight456.46 g/mol
Exact Mass456.19
IUPAC Nameethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn([C@H]2CCCCO2)c1-c1cc(OCCOC)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N2O5/c1-4-30-21(28)19-14(2)26-27(18-7-5-6-8-32-18)20(19)15-11-16(22(23,24)25)13-17(12-15)31-10-9-29-3/h11-13,18H,4-10H2,1-3H3/t18-/m1/s1
InChIKeyVFEXBRXANAOVEB-GOSISDBHSA-N
XLogP4.78
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate (CID 90460871) is ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1c(C)nn([C@H]2CCCCO2)c1-c1cc(OCCOC)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate?
The InChIKey is VFEXBRXANAOVEB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27F3N2O5/c1-4-30-21(28)19-14(2)26-27(18-7-5-6-8-32-18)20(19)15-11-16(22(23,24)25)13-17(12-15)31-10-9-29-3/h11-13,18H,4-10H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate?
ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate has a molecular weight of 456.46 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-1-[(2R)-oxan-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 90460871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).