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

C26H34FN3O3 — CID 93219444

IUPAC(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C
InChIInChI=1S/C26H34FN3O3/c1-5-32-18-21(31)16-30(15-19(2)3)17-22-25(20-11-7-6-8-12-20)28-29(4)26(22)33-24-14-10-9-13-23(24)27/h6-14,19,21,31H,5,15-18H2,1-4H3/t21-/m0/s1
InChIKeyZKEAWRPXUYHGPJ-NRFANRHFSA-N
MW455.57 g/mol
LogP4.87
Rot. Bonds12

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

(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (PubChem CID 93219444) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
PubChem CID93219444
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
SMILESCCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C
InChIInChI=1S/C26H34FN3O3/c1-5-32-18-21(31)16-30(15-19(2)3)17-22-25(20-11-7-6-8-12-20)28-29(4)26(22)33-24-14-10-9-13-23(24)27/h6-14,19,21,31H,5,15-18H2,1-4H3/t21-/m0/s1
InChIKeyZKEAWRPXUYHGPJ-NRFANRHFSA-N
XLogP4.87
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-butoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93222857
(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93219419
(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219936
[(2S)-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-2-hydroxypropyl] butanoate
CID 93219440
(2R)-1-[[5-(2,4-difluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93224181
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42843224
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46026361
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 129420842
(2R)-1-[cyclopropyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93224266
1-butoxy-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46028394
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389
1-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]pentan-2-ol
CID 46026180

Frequently Asked Questions

What is the IUPAC name of (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The IUPAC name of (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol (CID 93219444) is (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol.
What is the SMILES notation for (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The canonical SMILES for (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccccc1F)CC(C)C.
What is the InChIKey of (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
The InChIKey is ZKEAWRPXUYHGPJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-5-32-18-21(31)16-30(15-19(2)3)17-22-25(20-11-7-6-8-12-20)28-29(4)26(22)33-24-14-10-9-13-23(24)27/h6-14,19,21,31H,5,15-18H2,1-4H3/t21-/m0/s1.
What are the key properties of (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol?
(2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol has a molecular weight of 455.57 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol is sourced from PubChem (CID 93219444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).