(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol

C26H35N3O3 — CID 93218303

IUPAC(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H](O)C(C)C
InChIInChI=1S/C26H35N3O3/c1-6-16-28(18-25(30)19(2)3)17-24-20(4)27-29(21-10-8-7-9-11-21)26(24)32-23-14-12-22(31-5)13-15-23/h7-15,19,25,30H,6,16-18H2,1-5H3/t25-/m1/s1
InChIKeyOEHOBRWBZZEJCC-RUZDIDTESA-N
MW437.58 g/mol
LogP5.21
Rot. Bonds11

About (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol

(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol (PubChem CID 93218303) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
PubChem CID93218303
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H](O)C(C)C
InChIInChI=1S/C26H35N3O3/c1-6-16-28(18-25(30)19(2)3)17-24-20(4)27-29(21-10-8-7-9-11-21)26(24)32-23-14-12-22(31-5)13-15-23/h7-15,19,25,30H,6,16-18H2,1-5H3/t25-/m1/s1
InChIKeyOEHOBRWBZZEJCC-RUZDIDTESA-N
XLogP5.21
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol with MolForge

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Related Compounds

3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 46031705
(2R)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93218315
2-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-1-phenylethanol
CID 42843264
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46031704
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217441
(2S)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217442
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230346
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
CID 93217853
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propan-2-ylamino]pentan-2-ol
CID 93218268
(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230853
(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93224472
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93230343

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol?
The IUPAC name of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol (CID 93218303) is (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol?
The canonical SMILES for (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol is CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(OC)cc1)C[C@@H](O)C(C)C.
What is the InChIKey of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol?
The InChIKey is OEHOBRWBZZEJCC-RUZDIDTESA-N. The full InChI is InChI=1S/C26H35N3O3/c1-6-16-28(18-25(30)19(2)3)17-24-20(4)27-29(21-10-8-7-9-11-21)26(24)32-23-14-12-22(31-5)13-15-23/h7-15,19,25,30H,6,16-18H2,1-5H3/t25-/m1/s1.
What are the key properties of (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol?
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol has a molecular weight of 437.58 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 93218303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).