(2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol

C28H37N3O5 — CID 93218894

IUPAC(2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@@H]1CCCO1
InChIInChI=1S/C28H37N3O5/c1-4-34-20-22(32)17-31(18-25-14-9-15-35-25)19-26-27(21-10-6-5-7-11-21)29-30(2)28(26)36-24-13-8-12-23(16-24)33-3/h5-8,10-13,16,22,25,32H,4,9,14-15,17-20H2,1-3H3/t22-,25+/m1/s1
InChIKeyOTYXDKPKHYRVPC-RDGATRHJSA-N
MW495.62 g/mol
LogP4.27
Rot. Bonds13

About (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol

(2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol (PubChem CID 93218894) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
PubChem CID93218894
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Name(2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
SMILESCCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@@H]1CCCO1
InChIInChI=1S/C28H37N3O5/c1-4-34-20-22(32)17-31(18-25-14-9-15-35-25)19-26-27(21-10-6-5-7-11-21)29-30(2)28(26)36-24-13-8-12-23(16-24)33-3/h5-8,10-13,16,22,25,32H,4,9,14-15,17-20H2,1-3H3/t22-,25+/m1/s1
InChIKeyOTYXDKPKHYRVPC-RDGATRHJSA-N
XLogP4.27
TPSA78.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 129421101
1-[[5-(4-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-ethoxypropan-2-ol
CID 46026091
(2S)-1-butoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 93223025
(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
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46026642
1-ethoxy-3-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46026121
1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 46026158
(2S)-1-methoxy-3-[2-methoxyethyl-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218719
(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219936
(2R)-1-ethoxy-3-[furan-2-ylmethyl-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93219171
(2R)-1-ethoxy-3-[furan-2-ylmethyl-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl]amino]propan-2-ol
CID 93219965
3-methoxy-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136451

Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol (CID 93218894) is (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol is CCOC[C@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1cccc(OC)c1)C[C@@H]1CCCO1.
What is the InChIKey of (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?
The InChIKey is OTYXDKPKHYRVPC-RDGATRHJSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-4-34-20-22(32)17-31(18-25-14-9-15-35-25)19-26-27(21-10-6-5-7-11-21)29-30(2)28(26)36-24-13-8-12-23(16-24)33-3/h5-8,10-13,16,22,25,32H,4,9,14-15,17-20H2,1-3H3/t22-,25+/m1/s1.
What are the key properties of (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol?
(2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol has a molecular weight of 495.62 g/mol, XLogP of 4.27, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-ethoxy-3-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol is sourced from PubChem (CID 93218894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).