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

C28H38FN3O3 — CID 93230371

IUPAC(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCCCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C
InChIInChI=1S/C28H38FN3O3/c1-5-6-16-34-20-24(33)18-31(17-21(2)3)19-25-22(4)30-32(23-12-8-7-9-13-23)28(25)35-27-15-11-10-14-26(27)29/h7-15,21,24,33H,5-6,16-20H2,1-4H3/t24-/m1/s1
InChIKeySPWGLHCQCYOKEC-XMMPIXPASA-N
MW483.63 g/mol
LogP5.75
Rot. Bonds14

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

(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (PubChem CID 93230371) has the molecular formula C28H38FN3O3 and a molecular weight of 483.63 g/mol. Its IUPAC name is (2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
PubChem CID93230371
Molecular FormulaC28H38FN3O3
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC Name(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCCCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C
InChIInChI=1S/C28H38FN3O3/c1-5-6-16-34-20-24(33)18-31(17-21(2)3)19-25-22(4)30-32(23-12-8-7-9-13-23)28(25)35-27-15-11-10-14-26(27)29/h7-15,21,24,33H,5-6,16-20H2,1-4H3/t24-/m1/s1
InChIKeySPWGLHCQCYOKEC-XMMPIXPASA-N
XLogP5.75
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.75
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

(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
(2R)-1-butoxy-3-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93227391
(2R)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230505
(2S)-1-butoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93222857
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hexan-2-ol
CID 46028287
(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
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93230928
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230265
(2R)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93230447
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-propan-2-yloxypropan-2-ol
CID 93224498
1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 42845306
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46031669

Frequently Asked Questions

What is the IUPAC name of (2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The IUPAC name of (2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (CID 93230371) is (2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is CCCCOC[C@H](O)CN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1F)CC(C)C.
What is the InChIKey of (2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The InChIKey is SPWGLHCQCYOKEC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H38FN3O3/c1-5-6-16-34-20-24(33)18-31(17-21(2)3)19-25-22(4)30-32(23-12-8-7-9-13-23)28(25)35-27-15-11-10-14-26(27)29/h7-15,21,24,33H,5-6,16-20H2,1-4H3/t24-/m1/s1.
What are the key properties of (2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
(2R)-1-butoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol has a molecular weight of 483.63 g/mol, XLogP of 5.75, 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-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 93230371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).