1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol

C26H34FN3O2 — CID 46028400

IUPAC1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
SMILESCCCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C
InChIInChI=1S/C26H34FN3O2/c1-5-6-12-22(31)17-30(19(2)3)18-24-25(20-10-8-7-9-11-20)28-29(4)26(24)32-23-15-13-21(27)14-16-23/h7-11,13-16,19,22,31H,5-6,12,17-18H2,1-4H3
InChIKeyFXHGPKRJIYKFNK-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.78
Rot. Bonds11

About 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol

1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol (PubChem CID 46028400) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
PubChem CID46028400
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
SMILESCCCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C
InChIInChI=1S/C26H34FN3O2/c1-5-6-12-22(31)17-30(19(2)3)18-24-25(20-10-8-7-9-11-20)28-29(4)26(24)32-23-15-13-21(27)14-16-23/h7-11,13-16,19,22,31H,5-6,12,17-18H2,1-4H3
InChIKeyFXHGPKRJIYKFNK-UHFFFAOYSA-N
XLogP5.78
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol
CID 93223015
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 46026524
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 93219764
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-phenoxypropan-2-ol
CID 46026518
(2R)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93219768
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]butan-2-ol
CID 46025462
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46026539
(2R)-1-[[(2S)-butan-2-yl]-[[5-(2-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
CID 93222829
(2R)-1-ethoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93224138
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 46026543
(2R)-1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]hexan-2-ol
CID 93222991
1-[benzyl-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl]amino]hexan-2-ol
CID 46032111

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol?
The IUPAC name of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol (CID 46028400) is 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol.
What is the SMILES notation for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol?
The canonical SMILES for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol is CCCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C.
What is the InChIKey of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol?
The InChIKey is FXHGPKRJIYKFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-5-6-12-22(31)17-30(19(2)3)18-24-25(20-10-8-7-9-11-20)28-29(4)26(24)32-23-15-13-21(27)14-16-23/h7-11,13-16,19,22,31H,5-6,12,17-18H2,1-4H3.
What are the key properties of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol?
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol has a molecular weight of 439.58 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hexan-2-ol is sourced from PubChem (CID 46028400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).