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

C29H41N3O3 — CID 93231138

IUPAC(2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCCCCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C
InChIInChI=1S/C29H41N3O3/c1-6-7-17-34-21-25(33)19-32(18-22(2)3)20-27-28(24-11-9-8-10-12-24)30-31(5)29(27)35-26-15-13-23(4)14-16-26/h8-16,22,25,33H,6-7,17-21H2,1-5H3/t25-/m1/s1
InChIKeyCHBYBMLZALWBDH-RUZDIDTESA-N
MW479.67 g/mol
LogP5.82
Rot. Bonds14

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

(2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (PubChem CID 93231138) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is (2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
PubChem CID93231138
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name(2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCCCCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C
InChIInChI=1S/C29H41N3O3/c1-6-7-17-34-21-25(33)19-32(18-22(2)3)20-27-28(24-11-9-8-10-12-24)30-31(5)29(27)35-26-15-13-23(4)14-16-26/h8-16,22,25,33H,6-7,17-21H2,1-5H3/t25-/m1/s1
InChIKeyCHBYBMLZALWBDH-RUZDIDTESA-N
XLogP5.82
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93231118
1-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46032095
1-methoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 46032102
(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219936
(2S)-1-butoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93222857
1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46026233
1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
CID 46032111
1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 46026234
(2R)-1-ethoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93224138
(2S)-1-butoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93223025
(2S)-3-methyl-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]butan-2-ol
CID 93219922
(2S)-1-[2-methoxyethyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93224108

Frequently Asked Questions

What is the IUPAC name of (2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The IUPAC name of (2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (CID 93231138) is (2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is CCCCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC(C)C.
What is the InChIKey of (2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The InChIKey is CHBYBMLZALWBDH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H41N3O3/c1-6-7-17-34-21-25(33)19-32(18-22(2)3)20-27-28(24-11-9-8-10-12-24)30-31(5)29(27)35-26-15-13-23(4)14-16-26/h8-16,22,25,33H,6-7,17-21H2,1-5H3/t25-/m1/s1.
What are the key properties of (2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
(2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol has a molecular weight of 479.67 g/mol, XLogP of 5.82, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-butoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 93231138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).