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

C23H31F3N2O3 — CID 162657600

IUPAC1-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1-c1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C23H31F3N2O3/c1-21(2,3)20-12-18(28(27-20)13-16-7-6-10-30-16)17-11-15(23(24,25)26)8-9-19(17)31-14-22(4,5)29/h8-9,11-12,16,29H,6-7,10,13-14H2,1-5H3/t16-/m1/s1
InChIKeyPQDALDUBBYDERV-MRXNPFEDSA-N
MW440.51 g/mol
LogP5.20
Rot. Bonds6

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

1-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (PubChem CID 162657600) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
PubChem CID162657600
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Name1-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1ccc(C(F)(F)F)cc1-c1cc(C(C)(C)C)nn1C[C@H]1CCCO1
InChIInChI=1S/C23H31F3N2O3/c1-21(2,3)20-12-18(28(27-20)13-16-7-6-10-30-16)17-11-15(23(24,25)26)8-9-19(17)31-14-22(4,5)29/h8-9,11-12,16,29H,6-7,10,13-14H2,1-5H3/t16-/m1/s1
InChIKeyPQDALDUBBYDERV-MRXNPFEDSA-N
XLogP5.20
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-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]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol (CID 162657600) is 1-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-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]-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]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1ccc(C(F)(F)F)cc1-c1cc(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]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
The InChIKey is PQDALDUBBYDERV-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-21(2,3)20-12-18(28(27-20)13-16-7-6-10-30-16)17-11-15(23(24,25)26)8-9-19(17)31-14-22(4,5)29/h8-9,11-12,16,29H,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]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol?
1-[2-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol has a molecular weight of 440.51 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-(trifluoromethyl)phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 162657600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).