(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol

C28H37N3O4 — CID 93217844

IUPAC(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol
SMILESCCC[C@H](O)CN(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C1CC1
InChIInChI=1S/C28H37N3O4/c1-5-9-22(32)18-30(20-12-13-20)19-24-25(6-2)29-31(21-14-16-23(33-3)17-15-21)28(24)35-27-11-8-7-10-26(27)34-4/h7-8,10-11,14-17,20,22,32H,5-6,9,12-13,18-19H2,1-4H3/t22-/m0/s1
InChIKeyUCMCFJQZOASXSF-QFIPXVFZSA-N
MW479.62 g/mol
LogP5.37
Rot. Bonds13

About (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol

(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol (PubChem CID 93217844) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol
PubChem CID93217844
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol
SMILESCCC[C@H](O)CN(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C1CC1
InChIInChI=1S/C28H37N3O4/c1-5-9-22(32)18-30(20-12-13-20)19-24-25(6-2)29-31(21-14-16-23(33-3)17-15-21)28(24)35-27-11-8-7-10-26(27)34-4/h7-8,10-11,14-17,20,22,32H,5-6,9,12-13,18-19H2,1-4H3/t22-/m0/s1
InChIKeyUCMCFJQZOASXSF-QFIPXVFZSA-N
XLogP5.37
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93217851
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 93217648
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93217651
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 93224465
1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 46029393
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93224455
(2S)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93224457
1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 42843080
1-butoxy-3-[cyclopropyl-[[3-ethyl-5-(3-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46028263
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]propan-2-ol
CID 93217859
(2R)-1-[cyclopropyl-[[3-ethyl-5-(4-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-morpholin-4-ylpropan-2-ol
CID 93224467
(2S)-1-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl-propylamino]-3-methylbutan-2-ol
CID 93217853

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol?
The IUPAC name of (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol (CID 93217844) is (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol.
What is the SMILES notation for (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol?
The canonical SMILES for (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol is CCC[C@H](O)CN(Cc1c(CC)nn(-c2ccc(OC)cc2)c1Oc1ccccc1OC)C1CC1.
What is the InChIKey of (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol?
The InChIKey is UCMCFJQZOASXSF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-5-9-22(32)18-30(20-12-13-20)19-24-25(6-2)29-31(21-14-16-23(33-3)17-15-21)28(24)35-27-11-8-7-10-26(27)34-4/h7-8,10-11,14-17,20,22,32H,5-6,9,12-13,18-19H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol?
(2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol has a molecular weight of 479.62 g/mol, XLogP of 5.37, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[cyclopropyl-[[3-ethyl-5-(2-methoxyphenoxy)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]amino]pentan-2-ol is sourced from PubChem (CID 93217844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).