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

C26H35N3O3 — CID 93230346

IUPAC(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H](O)COCC
InChIInChI=1S/C26H35N3O3/c1-5-16-28(17-23(30)19-31-6-2)18-25-21(4)27-29(22-10-8-7-9-11-22)26(25)32-24-14-12-20(3)13-15-24/h7-15,23,30H,5-6,16-19H2,1-4H3/t23-/m1/s1
InChIKeyBMRGXNPHMJOYHW-HSZRJFAPSA-N
MW437.58 g/mol
LogP4.89
Rot. Bonds12

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

(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol (PubChem CID 93230346) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
PubChem CID93230346
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Name(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H](O)COCC
InChIInChI=1S/C26H35N3O3/c1-5-16-28(17-23(30)19-31-6-2)18-25-21(4)27-29(22-10-8-7-9-11-22)26(25)32-24-14-12-20(3)13-15-24/h7-15,23,30H,5-6,16-19H2,1-4H3/t23-/m1/s1
InChIKeyBMRGXNPHMJOYHW-HSZRJFAPSA-N
XLogP4.89
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230265
(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
3-methyl-1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 46031705
(2R)-1-[(3-methyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 93220087
(2R)-1-[[(2R)-butan-2-yl]-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 98632670
1-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46031669
(2S)-1-methoxy-3-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93230561
1-ethoxy-3-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 46029352
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93230543
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93224483
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376

Frequently Asked Questions

What is the IUPAC name of (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol?
The IUPAC name of (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol (CID 93230346) is (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol?
The canonical SMILES for (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol is CCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1)C[C@@H](O)COCC.
What is the InChIKey of (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol?
The InChIKey is BMRGXNPHMJOYHW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-5-16-28(17-23(30)19-31-6-2)18-25-21(4)27-29(22-10-8-7-9-11-22)26(25)32-24-14-12-20(3)13-15-24/h7-15,23,30H,5-6,16-19H2,1-4H3/t23-/m1/s1.
What are the key properties of (2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol?
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol has a molecular weight of 437.58 g/mol, XLogP of 4.89, 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-propylamino]propan-2-ol is sourced from PubChem (CID 93230346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).