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

C25H32F3N5O3 — CID 162652051

IUPAC1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1-c1cn(-c2cc(C(C)(C)C)nn2C[C@H]2CCCO2)nn1
InChIInChI=1S/C25H32F3N5O3/c1-23(2,3)21-12-22(32(30-21)13-17-7-6-10-35-17)33-14-19(29-31-33)18-11-16(25(26,27)28)8-9-20(18)36-15-24(4,5)34/h8-9,11-12,14,17,34H,6-7,10,13,15H2,1-5H3/t17-/m1/s1
InChIKeyOYSDTPGIPSPILF-QGZVFWFLSA-N
MW507.56 g/mol
LogP4.78
Rot. Bonds7

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

1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (PubChem CID 162652051) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is 1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
PubChem CID162652051
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Name1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1-c1cn(-c2cc(C(C)(C)C)nn2C[C@H]2CCCO2)nn1
InChIInChI=1S/C25H32F3N5O3/c1-23(2,3)21-12-22(32(30-21)13-17-7-6-10-35-17)33-14-19(29-31-33)18-11-16(25(26,27)28)8-9-20(18)36-15-24(4,5)34/h8-9,11-12,14,17,34H,6-7,10,13,15H2,1-5H3/t17-/m1/s1
InChIKeyOYSDTPGIPSPILF-QGZVFWFLSA-N
XLogP4.78
TPSA87.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (CID 162652051) is 1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(C(F)(F)F)cc1-c1cn(-c2cc(C(C)(C)C)nn2C[C@H]2CCCO2)nn1.
What is the InChIKey of 1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The InChIKey is OYSDTPGIPSPILF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-23(2,3)21-12-22(32(30-21)13-17-7-6-10-35-17)33-14-19(29-31-33)18-11-16(25(26,27)28)8-9-20(18)36-15-24(4,5)34/h8-9,11-12,14,17,34H,6-7,10,13,15H2,1-5H3/t17-/m1/s1.
What are the key properties of 1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol has a molecular weight of 507.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]triazol-4-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 162652051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).