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

C23H32F3N3O3 — CID 162658442

IUPAC1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C23H32F3N3O3/c1-21(2,3)19-12-20(29(28-19)13-16-7-6-10-31-16)27-17-11-15(23(24,25)26)8-9-18(17)32-14-22(4,5)30/h8-9,11-12,16,27,30H,6-7,10,13-14H2,1-5H3/t16-/m1/s1
InChIKeyPWBZJHUYCOGHBG-MRXNPFEDSA-N
MW455.52 g/mol
LogP5.27
Rot. Bonds7

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

1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (PubChem CID 162658442) has the molecular formula C23H32F3N3O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
PubChem CID162658442
Molecular FormulaC23H32F3N3O3
Molecular Weight455.52 g/mol
Exact Mass455.24
IUPAC Name1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C23H32F3N3O3/c1-21(2,3)19-12-20(29(28-19)13-16-7-6-10-31-16)27-17-11-15(23(24,25)26)8-9-18(17)32-14-22(4,5)30/h8-9,11-12,16,27,30H,6-7,10,13-14H2,1-5H3/t16-/m1/s1
InChIKeyPWBZJHUYCOGHBG-MRXNPFEDSA-N
XLogP5.27
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-3-[2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)phenyl]urea
CID 162647551
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenesulfonamide
CID 162668871
1-[2-[[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
CID 162670336
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-(2-hydroxy-2-methylpropoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 162676902
5-(1,4-dioxaspiro[4.4]nonan-8-yl)-2-[(4-methoxyphenyl)methyl]-N-[3-(trifluoromethyl)phenyl]pyrazol-3-amine
CID 69954555
1-[2-(2-Methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-[4-methyl-5-(1-methylpyrazol-4-yl)-2-phenylpyrazol-3-yl]urea
CID 74766875
N-[5-(4-fluorophenyl)-2-propan-2-yloxyphenyl]-2,5-dimethylpyrazol-3-amine
CID 141091838
2-[5-[[4-(Difluoromethoxy)-3-fluorophenyl]methylamino]-3,4-dimethylpyrazol-1-yl]ethanol
CID 109917090
2-[3,4-Dimethyl-5-[[4-(trifluoromethoxy)phenyl]methylamino]pyrazol-1-yl]ethanol
CID 109917135
2-[3,4-Dimethyl-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]pyrazol-1-yl]ethanol
CID 109917190
2-[5-[[4-(2,2-Difluoroethoxy)phenyl]methylamino]-3,4-dimethylpyrazol-1-yl]ethanol
CID 109917219
1-[3-(3,5-Dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111277921

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (CID 162658442) is 1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(C(F)(F)F)cc1Nc1cc(C(C)(C)C)nn1C[C@H]1CCCO1.
What is the InChIKey of 1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The InChIKey is PWBZJHUYCOGHBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32F3N3O3/c1-21(2,3)19-12-20(29(28-19)13-16-7-6-10-31-16)27-17-11-15(23(24,25)26)8-9-18(17)32-14-22(4,5)30/h8-9,11-12,16,27,30H,6-7,10,13-14H2,1-5H3/t16-/m1/s1.
What are the key properties of 1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol has a molecular weight of 455.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]amino]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 162658442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).