1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol

C25H31F3N2O3 — CID 162656539

IUPAC1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1C#Cc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C25H31F3N2O3/c1-23(2,3)22-14-19(30(29-22)15-20-7-6-12-32-20)10-8-17-13-18(25(26,27)28)9-11-21(17)33-16-24(4,5)31/h9,11,13-14,20,31H,6-7,12,15-16H2,1-5H3/t20-/m1/s1
InChIKeyHQLCFDYKHIHUHM-HXUWFJFHSA-N
MW464.53 g/mol
LogP4.93
Rot. Bonds5

About 1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol

1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (PubChem CID 162656539) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
PubChem CID162656539
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Name1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1C#Cc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C25H31F3N2O3/c1-23(2,3)22-14-19(30(29-22)15-20-7-6-12-32-20)10-8-17-13-18(25(26,27)28)9-11-21(17)33-16-24(4,5)31/h9,11,13-14,20,31H,6-7,12,15-16H2,1-5H3/t20-/m1/s1
InChIKeyHQLCFDYKHIHUHM-HXUWFJFHSA-N
XLogP4.93
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The IUPAC name of 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) is 1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(C(F)(F)F)cc1C#Cc1cc(C(C)(C)C)nn1C[C@H]1CCCO1.
What is the InChIKey of 1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The InChIKey is HQLCFDYKHIHUHM-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-23(2,3)22-14-19(30(29-22)15-20-7-6-12-32-20)10-8-17-13-18(25(26,27)28)9-11-21(17)33-16-24(4,5)31/h9,11,13-14,20,31H,6-7,12,15-16H2,1-5H3/t20-/m1/s1.
What are the key properties of 1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol has a molecular weight of 464.53 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]ethynyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 162656539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).