(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol

C26H32FN3O3 — CID 129421360

IUPAC(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol
SMILESCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1
InChIInChI=1S/C26H32FN3O3/c1-3-22(31)16-29(17-24-10-7-15-32-24)18-25-19(2)28-30(21-8-5-4-6-9-21)26(25)33-23-13-11-20(27)12-14-23/h4-6,8-9,11-14,22,24,31H,3,7,10,15-18H2,1-2H3/t22-,24+/m0/s1
InChIKeyYESMBIJZLBPBSM-LADGPHEKSA-N
MW453.56 g/mol
LogP4.86
Rot. Bonds10

About (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol

(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol (PubChem CID 129421360) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol
PubChem CID129421360
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol
SMILESCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1
InChIInChI=1S/C26H32FN3O3/c1-3-22(31)16-29(17-24-10-7-15-32-24)18-25-19(2)28-30(21-8-5-4-6-9-21)26(25)33-23-13-11-20(27)12-14-23/h4-6,8-9,11-14,22,24,31H,3,7,10,15-18H2,1-2H3/t22-,24+/m0/s1
InChIKeyYESMBIJZLBPBSM-LADGPHEKSA-N
XLogP4.86
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93227529
1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46030293
1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol
CID 42843115
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol
CID 93218323
(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]hexan-2-ol
CID 129421167
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-methoxypropan-2-ol
CID 46031933
(2R)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]hex-5-en-2-ol
CID 93230601
(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 93220096
(2S)-1-butoxy-3-[[5-(2,4-difluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93222939
(2S)-1-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93217838
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol
CID 93217784
(2S)-1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217914

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol?
The IUPAC name of (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol (CID 129421360) is (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol?
The canonical SMILES for (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol is CC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(F)cc1)C[C@H]1CCCO1.
What is the InChIKey of (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol?
The InChIKey is YESMBIJZLBPBSM-LADGPHEKSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-3-22(31)16-29(17-24-10-7-15-32-24)18-25-19(2)28-30(21-8-5-4-6-9-21)26(25)33-23-13-11-20(27)12-14-23/h4-6,8-9,11-14,22,24,31H,3,7,10,15-18H2,1-2H3/t22-,24+/m0/s1.
What are the key properties of (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol?
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol has a molecular weight of 453.56 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol is sourced from PubChem (CID 129421360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).