(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol

C28H37N3O4 — CID 93218323

IUPAC(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol
SMILESCCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C28H37N3O4/c1-4-9-23(32)18-30(19-26-12-8-17-34-26)20-27-21(2)29-31(22-10-6-5-7-11-22)28(27)35-25-15-13-24(33-3)14-16-25/h5-7,10-11,13-16,23,26,32H,4,8-9,12,17-20H2,1-3H3/t23-,26-/m0/s1
InChIKeyUAZJPEQUPOXSCK-OZXSUGGESA-N
MW479.62 g/mol
LogP5.12
Rot. Bonds12

About (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol

(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol (PubChem CID 93218323) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol
PubChem CID93218323
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol
SMILESCCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C28H37N3O4/c1-4-9-23(32)18-30(19-26-12-8-17-34-26)20-27-21(2)29-31(22-10-6-5-7-11-22)28(27)35-25-15-13-24(33-3)14-16-25/h5-7,10-11,13-16,23,26,32H,4,8-9,12,17-20H2,1-3H3/t23-,26-/m0/s1
InChIKeyUAZJPEQUPOXSCK-OZXSUGGESA-N
XLogP5.12
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]hexan-2-ol
CID 129421167
(2S)-1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]butan-2-ol
CID 129421360
(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
1-[[5-(3-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-methoxypropan-2-ol
CID 46031933
(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
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-methoxypropan-2-ol
CID 98631039
1-[[5-(2-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]butan-2-ol
CID 42843115
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98630862
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 98630861
(2S)-1-butoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93222761

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol?
The IUPAC name of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol (CID 93218323) is (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol?
The canonical SMILES for (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol is CCC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H]1CCCO1.
What is the InChIKey of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol?
The InChIKey is UAZJPEQUPOXSCK-OZXSUGGESA-N. The full InChI is InChI=1S/C28H37N3O4/c1-4-9-23(32)18-30(19-26-12-8-17-34-26)20-27-21(2)29-31(22-10-6-5-7-11-22)28(27)35-25-15-13-24(33-3)14-16-25/h5-7,10-11,13-16,23,26,32H,4,8-9,12,17-20H2,1-3H3/t23-,26-/m0/s1.
What are the key properties of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol?
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol has a molecular weight of 479.62 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]pentan-2-ol is sourced from PubChem (CID 93218323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).