(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol

C27H37N3O3 — CID 93230265

IUPAC(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C
InChIInChI=1S/C27H37N3O3/c1-6-32-19-24(31)17-29(16-20(2)3)18-26-22(5)28-30(23-10-8-7-9-11-23)27(26)33-25-14-12-21(4)13-15-25/h7-15,20,24,31H,6,16-19H2,1-5H3/t24-/m1/s1
InChIKeyDSZMAKIPDMSNOU-XMMPIXPASA-N
MW451.61 g/mol
LogP5.14
Rot. Bonds12

About (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol

(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (PubChem CID 93230265) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
PubChem CID93230265
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C
InChIInChI=1S/C27H37N3O3/c1-6-32-19-24(31)17-29(16-20(2)3)18-26-22(5)28-30(23-10-8-7-9-11-23)27(26)33-25-14-12-21(4)13-15-25/h7-15,20,24,31H,6,16-19H2,1-5H3/t24-/m1/s1
InChIKeyDSZMAKIPDMSNOU-XMMPIXPASA-N
XLogP5.14
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46031669
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230346
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
CID 42845257
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46031671
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98632670
(2R)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93230260
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
(2S)-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-ynoxypropan-2-ol
CID 93230343
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46031704
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93224413
(2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93227391
(2S)-1-methoxy-3-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93230561

Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The IUPAC name of (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (CID 93230265) is (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is CCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)CC(C)C.
What is the InChIKey of (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The InChIKey is DSZMAKIPDMSNOU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H37N3O3/c1-6-32-19-24(31)17-29(16-20(2)3)18-26-22(5)28-30(23-10-8-7-9-11-23)27(26)33-25-14-12-21(4)13-15-25/h7-15,20,24,31H,6,16-19H2,1-5H3/t24-/m1/s1.
What are the key properties of (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol has a molecular weight of 451.61 g/mol, XLogP of 5.14, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 93230265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).