[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol

C20H25F3N2O4 — CID 90460282

IUPAC[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol
SMILESCOCCOc1cc(-c2c(CO)nn(C3CCCCO3)c2C)cc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2O4/c1-13-19(17(12-26)24-25(13)18-5-3-4-6-29-18)14-9-15(20(21,22)23)11-16(10-14)28-8-7-27-2/h9-11,18,26H,3-8,12H2,1-2H3
InChIKeyOECYTTUSGNWKGP-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.09
Rot. Bonds7

About [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol

[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol (PubChem CID 90460282) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol.

Molecular Properties

Compound Name[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol
PubChem CID90460282
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol
SMILESCOCCOc1cc(-c2c(CO)nn(C3CCCCO3)c2C)cc(C(F)(F)F)c1
InChIInChI=1S/C20H25F3N2O4/c1-13-19(17(12-26)24-25(13)18-5-3-4-6-29-18)14-9-15(20(21,22)23)11-16(10-14)28-8-7-27-2/h9-11,18,26H,3-8,12H2,1-2H3
InChIKeyOECYTTUSGNWKGP-UHFFFAOYSA-N
XLogP4.09
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol?
The IUPAC name of [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol (CID 90460282) is [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol.
What is the SMILES notation for [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol?
The canonical SMILES for [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol is COCCOc1cc(-c2c(CO)nn(C3CCCCO3)c2C)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol?
The InChIKey is OECYTTUSGNWKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-13-19(17(12-26)24-25(13)18-5-3-4-6-29-18)14-9-15(20(21,22)23)11-16(10-14)28-8-7-27-2/h9-11,18,26H,3-8,12H2,1-2H3.
What are the key properties of [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol?
[4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol has a molecular weight of 414.42 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-5-methyl-1-(oxan-2-yl)pyrazol-3-yl]methanol is sourced from PubChem (CID 90460282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).