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

C26H35N3O4 — CID 93217859

IUPAC(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol
SMILESCCCN(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C[C@H](C)O
InChIInChI=1S/C26H35N3O4/c1-6-16-28(17-19(3)30)18-22-23(7-2)27-29(20-12-14-21(31-4)15-13-20)26(22)33-25-11-9-8-10-24(25)32-5/h8-15,19,30H,6-7,16-18H2,1-5H3/t19-/m0/s1
InChIKeyXDTWSEDQOIKYNM-IBGZPJMESA-N
MW453.58 g/mol
LogP4.84
Rot. Bonds12

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

(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol (PubChem CID 93217859) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol
PubChem CID93217859
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol
SMILESCCCN(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C[C@H](C)O
InChIInChI=1S/C26H35N3O4/c1-6-16-28(17-19(3)30)18-22-23(7-2)27-29(20-12-14-21(31-4)15-13-20)26(22)33-25-11-9-8-10-24(25)32-5/h8-15,19,30H,6-7,16-18H2,1-5H3/t19-/m0/s1
InChIKeyXDTWSEDQOIKYNM-IBGZPJMESA-N
XLogP4.84
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.84
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]-3-methylbutan-2-ol
CID 93217853
(2R)-1-[(3-ethyl-5-phenoxy-1-phenylpyrazol-4-yl)methyl-propylamino]propan-2-ol
CID 93224361
(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
(2R)-1-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl-propylamino]-3-propan-2-yloxypropan-2-ol
CID 93224472
(2S)-1-[[1-(4-methoxyphenyl)-5-phenoxy-3-propan-2-ylpyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93230853
(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
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
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]propan-2-ol?
The IUPAC name of (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol (CID 93217859) is (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol is CCCN(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C[C@H](C)O.
What is the InChIKey of (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol?
The InChIKey is XDTWSEDQOIKYNM-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N3O4/c1-6-16-28(17-19(3)30)18-22-23(7-2)27-29(20-12-14-21(31-4)15-13-20)26(22)33-25-11-9-8-10-24(25)32-5/h8-15,19,30H,6-7,16-18H2,1-5H3/t19-/m0/s1.
What are the key properties of (2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol?
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol has a molecular weight of 453.58 g/mol, XLogP of 4.84, 12 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]propan-2-ol is sourced from PubChem (CID 93217859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).