[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate

C24H31F3N2O5 — CID 162657935

IUPAC[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Oc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C24H31F3N2O5/c1-22(2,3)19-12-20(29(28-19)13-16-7-6-10-32-16)34-21(30)17-11-15(24(25,26)27)8-9-18(17)33-14-23(4,5)31/h8-9,11-12,16,31H,6-7,10,13-14H2,1-5H3/t16-/m1/s1
InChIKeyHBKBYJFDOBZPHK-MRXNPFEDSA-N
MW484.52 g/mol
LogP4.75
Rot. Bonds7

About [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate

[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate (PubChem CID 162657935) has the molecular formula C24H31F3N2O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate
PubChem CID162657935
Molecular FormulaC24H31F3N2O5
Molecular Weight484.52 g/mol
Exact Mass484.22
IUPAC Name[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Oc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C24H31F3N2O5/c1-22(2,3)19-12-20(29(28-19)13-16-7-6-10-32-16)34-21(30)17-11-15(24(25,26)27)8-9-18(17)33-14-23(4,5)31/h8-9,11-12,16,31H,6-7,10,13-14H2,1-5H3/t16-/m1/s1
InChIKeyHBKBYJFDOBZPHK-MRXNPFEDSA-N
XLogP4.75
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl 2,6-difluoro-3-methylbenzoate
CID 44537804
1-[2-[5-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]furan-2-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162645584
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzamide
CID 162652636
1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162654055
1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162656539
1-[2-[(E)-2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethenyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162657299
1-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162657600
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-N-methyl-5-(trifluoromethyl)benzamide
CID 162669417
2-[3-Tert-butyl-1-(cyclobutylmethyl)pyrazol-5-yl]-1-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]ethanone
CID 159644300
methyl 5-[4-fluoro-5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzoate
CID 164883277
2-(2,5-Dimethylpyrazol-3-yl)oxy-5-(trifluoromethyl)benzoic acid
CID 81332936
2-[(1,3-Diethylpyrazol-5-yl)methoxy]-6-fluorobenzoic acid
CID 107014090

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate?
The IUPAC name of [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate (CID 162657935) is [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate?
The canonical SMILES for [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate is CC(C)(O)COc1ccc(C(F)(F)F)cc1C(=O)Oc1cc(C(C)(C)C)nn1C[C@H]1CCCO1.
What is the InChIKey of [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate?
The InChIKey is HBKBYJFDOBZPHK-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H31F3N2O5/c1-22(2,3)19-12-20(29(28-19)13-16-7-6-10-32-16)34-21(30)17-11-15(24(25,26)27)8-9-18(17)33-14-23(4,5)31/h8-9,11-12,16,31H,6-7,10,13-14H2,1-5H3/t16-/m1/s1.
What are the key properties of [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate?
[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate has a molecular weight of 484.52 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl] 2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 162657935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).