(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol

C28H39N3O4 — CID 93217853

IUPAC(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
SMILESCCCN(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C[C@@H](O)C(C)C
InChIInChI=1S/C28H39N3O4/c1-7-17-30(19-25(32)20(3)4)18-23-24(8-2)29-31(21-13-15-22(33-5)16-14-21)28(23)35-27-12-10-9-11-26(27)34-6/h9-16,20,25,32H,7-8,17-19H2,1-6H3/t25-/m1/s1
InChIKeyJNZPJUDJHKLJPT-RUZDIDTESA-N
MW481.64 g/mol
LogP5.47
Rot. Bonds13

About (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol

(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol (PubChem CID 93217853) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
PubChem CID93217853
Molecular FormulaC28H39N3O4
Molecular Weight481.64 g/mol
Exact Mass481.29
IUPAC Name(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
SMILESCCCN(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C[C@@H](O)C(C)C
InChIInChI=1S/C28H39N3O4/c1-7-17-30(19-25(32)20(3)4)18-23-24(8-2)29-31(21-13-15-22(33-5)16-14-21)28(23)35-27-12-10-9-11-26(27)34-6/h9-16,20,25,32H,7-8,17-19H2,1-6H3/t25-/m1/s1
InChIKeyJNZPJUDJHKLJPT-RUZDIDTESA-N
XLogP5.47
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217859
(2S)-1-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
CID 93218303
(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93224472
(2S)-1-ethoxy-3-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93224483
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol
CID 93217844
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 93224361
1-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46025652
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217625
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217441
(2S)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217442
1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]hex-5-en-2-ol
CID 46029406
(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217851

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol?
The IUPAC name of (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol (CID 93217853) is (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol.
What is the SMILES notation for (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol?
The canonical SMILES for (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol is CCCN(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C[C@@H](O)C(C)C.
What is the InChIKey of (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol?
The InChIKey is JNZPJUDJHKLJPT-RUZDIDTESA-N. The full InChI is InChI=1S/C28H39N3O4/c1-7-17-30(19-25(32)20(3)4)18-23-24(8-2)29-31(21-13-15-22(33-5)16-14-21)28(23)35-27-12-10-9-11-26(27)34-6/h9-16,20,25,32H,7-8,17-19H2,1-6H3/t25-/m1/s1.
What are the key properties of (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol?
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol has a molecular weight of 481.64 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 93217853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).