(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol

C26H34ClN3O4 — CID 93217352

IUPAC(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC)C[C@H](O)COCC
InChIInChI=1S/C26H34ClN3O4/c1-5-15-29(16-22(31)18-33-6-2)17-23-19(3)28-30(21-13-11-20(27)12-14-21)26(23)34-25-10-8-7-9-24(25)32-4/h7-14,22,31H,5-6,15-18H2,1-4H3/t22-/m0/s1
InChIKeyPEHGTNTXVUEOOM-QFIPXVFZSA-N
MW488.03 g/mol
LogP5.24
Rot. Bonds13

About (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol

(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol (PubChem CID 93217352) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol
PubChem CID93217352
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Name(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol
SMILESCCCN(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC)C[C@H](O)COCC
InChIInChI=1S/C26H34ClN3O4/c1-5-15-29(16-22(31)18-33-6-2)17-23-19(3)28-30(21-13-11-20(27)12-14-21)26(23)34-25-10-8-7-9-24(25)32-4/h7-14,22,31H,5-6,15-18H2,1-4H3/t22-/m0/s1
InChIKeyPEHGTNTXVUEOOM-QFIPXVFZSA-N
XLogP5.24
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46025514
1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 46025513
1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 42843048
(2S)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217442
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217441
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]propan-2-ol
CID 93230928
(2S)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93218244
(2R)-1-ethoxy-3-[[3-methyl-5-(4-methylphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230346
(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-2-methylbut-3-en-2-ol
CID 93220121
(2R)-1-[2-methoxyethyl-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93218223
1-[[5-(2-fluorophenoxy)-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 42845306
(2R)-1-ethoxy-3-[[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]propan-2-ol
CID 93230389

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol (CID 93217352) is (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol is CCCN(Cc1c(C)nn(-c2ccc(Cl)cc2)c1Oc1ccccc1OC)C[C@H](O)COCC.
What is the InChIKey of (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol?
The InChIKey is PEHGTNTXVUEOOM-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-5-15-29(16-22(31)18-33-6-2)17-23-19(3)28-30(21-13-11-20(27)12-14-21)26(23)34-25-10-8-7-9-24(25)32-4/h7-14,22,31H,5-6,15-18H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol?
(2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol has a molecular weight of 488.03 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-(4-chlorophenyl)-5-(2-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl-propylamino]-3-ethoxypropan-2-ol is sourced from PubChem (CID 93217352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).