(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol

C30H34FN3O3 — CID 93219785

IUPAC(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol
SMILESCCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C30H34FN3O3/c1-3-18-34(19-26(35)22-36-21-23-10-6-4-7-11-23)20-28-29(24-12-8-5-9-13-24)32-33(2)30(28)37-27-16-14-25(31)15-17-27/h4-17,26,35H,3,18-22H2,1-2H3/t26-/m0/s1
InChIKeyCPGBYFWCJTYAOY-SANMLTNESA-N
MW503.62 g/mol
LogP5.81
Rot. Bonds13

About (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol

(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol (PubChem CID 93219785) has the molecular formula C30H34FN3O3 and a molecular weight of 503.62 g/mol. Its IUPAC name is (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol
PubChem CID93219785
Molecular FormulaC30H34FN3O3
Molecular Weight503.62 g/mol
Exact Mass503.26
IUPAC Name(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol
SMILESCCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C30H34FN3O3/c1-3-18-34(19-26(35)22-36-21-23-10-6-4-7-11-23)20-28-29(24-12-8-5-9-13-24)32-33(2)30(28)37-27-16-14-25(31)15-17-27/h4-17,26,35H,3,18-22H2,1-2H3/t26-/m0/s1
InChIKeyCPGBYFWCJTYAOY-SANMLTNESA-N
XLogP5.81
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 46026543
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46026539
[(2R)-3-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-2-hydroxypropyl] butanoate
CID 93219811
1-[[5-(3-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-(2-methylpropoxy)propan-2-ol
CID 46026455
(2S)-1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-phenylmethoxypropan-2-ol
CID 93219419
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hexan-2-ol
CID 93222991
1-[cyclopropyl-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-ethoxypropan-2-ol
CID 46026533
(2S)-1-ethoxy-3-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93219936
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methoxyethyl)amino]-3-methylbutan-2-ol
CID 42843240
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 46026524
1-[[5-(3-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-prop-2-enoxypropan-2-ol
CID 46026158
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 46026518

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol (CID 93219785) is (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol is CCCN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol?
The InChIKey is CPGBYFWCJTYAOY-SANMLTNESA-N. The full InChI is InChI=1S/C30H34FN3O3/c1-3-18-34(19-26(35)22-36-21-23-10-6-4-7-11-23)20-28-29(24-12-8-5-9-13-24)32-33(2)30(28)37-27-16-14-25(31)15-17-27/h4-17,26,35H,3,18-22H2,1-2H3/t26-/m0/s1.
What are the key properties of (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol has a molecular weight of 503.62 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93219785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).