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

C24H30FN3O2 — CID 46026524

IUPAC1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
SMILESCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C
InChIInChI=1S/C24H30FN3O2/c1-5-20(29)15-28(17(2)3)16-22-23(18-9-7-6-8-10-18)26-27(4)24(22)30-21-13-11-19(25)12-14-21/h6-14,17,20,29H,5,15-16H2,1-4H3
InChIKeyWRDOLJDXKJWBDO-UHFFFAOYSA-N
MW411.52 g/mol
LogP5.00
Rot. Bonds9

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

1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol (PubChem CID 46026524) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
PubChem CID46026524
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
SMILESCCC(O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(F)cc1)C(C)C
InChIInChI=1S/C24H30FN3O2/c1-5-20(29)15-28(17(2)3)16-22-23(18-9-7-6-8-10-18)26-27(4)24(22)30-21-13-11-19(25)12-14-21/h6-14,17,20,29H,5,15-16H2,1-4H3
InChIKeyWRDOLJDXKJWBDO-UHFFFAOYSA-N
XLogP5.00
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-propan-2-ylamino]hexan-2-ol
CID 46028400
(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]-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
(2S)-1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]hex-5-en-2-ol
CID 93219764
(2S)-1-[[1-methyl-5-(3-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol
CID 93219333
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]butan-2-ol
CID 46026543
(2R)-1-ethoxy-3-[[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]propan-2-ol
CID 93224138
(2R)-1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-propan-2-ylamino]-3-prop-2-enoxypropan-2-ol
CID 93217225
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propylamino]pentan-2-ol
CID 46026539
1-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]butan-2-ol
CID 46026234

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?
The IUPAC name of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol (CID 46026524) is 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol.
What is the SMILES notation for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?
The canonical SMILES for 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol is CCC(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]butan-2-ol?
The InChIKey is WRDOLJDXKJWBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-5-20(29)15-28(17(2)3)16-22-23(18-9-7-6-8-10-18)26-27(4)24(22)30-21-13-11-19(25)12-14-21/h6-14,17,20,29H,5,15-16H2,1-4H3.
What are the key properties of 1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol?
1-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl-propan-2-ylamino]butan-2-ol has a molecular weight of 411.52 g/mol, XLogP of 5.00, 9 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]butan-2-ol is sourced from PubChem (CID 46026524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).