4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one

C32H43FN4O3 — CID 159407781

IUPAC4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one
SMILESCc1ccc(OC[C@H](O)CN2CCN(CC(=O)CCc3cc(CC(C)C)n(-c4cc(F)ccc4C)n3)CC2)cc1
InChIInChI=1S/C32H43FN4O3/c1-23(2)17-28-19-27(34-37(28)32-18-26(33)8-7-25(32)4)9-10-29(38)20-35-13-15-36(16-14-35)21-30(39)22-40-31-11-5-24(3)6-12-31/h5-8,11-12,18-19,23,30,39H,9-10,13-17,20-22H2,1-4H3/t30-/m1/s1
InChIKeyLOEKNANAVSARMB-SSEXGKCCSA-N
MW550.72 g/mol
LogP4.39
Rot. Bonds13

About 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one

4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one (PubChem CID 159407781) has the molecular formula C32H43FN4O3 and a molecular weight of 550.72 g/mol. Its IUPAC name is 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one
PubChem CID159407781
Molecular FormulaC32H43FN4O3
Molecular Weight550.72 g/mol
Exact Mass550.33
IUPAC Name4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one
SMILESCc1ccc(OC[C@H](O)CN2CCN(CC(=O)CCc3cc(CC(C)C)n(-c4cc(F)ccc4C)n3)CC2)cc1
InChIInChI=1S/C32H43FN4O3/c1-23(2)17-28-19-27(34-37(28)32-18-26(33)8-7-25(32)4)9-10-29(38)20-35-13-15-36(16-14-35)21-30(39)22-40-31-11-5-24(3)6-12-31/h5-8,11-12,18-19,23,30,39H,9-10,13-17,20-22H2,1-4H3/t30-/m1/s1
InChIKeyLOEKNANAVSARMB-SSEXGKCCSA-N
XLogP4.39
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.72
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[(2S)-2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
CID 118131595
N-[[1-(fluoromethyl)-5-(2-methylpropyl)pyrazol-3-yl]methyl]-2-[4-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]acetamide
CID 118131579
2-[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 30667725
2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone
CID 46445331
1-(4-methylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 86928518
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(4-fluorophenoxy)propan-2-ol;dihydrochloride
CID 2920048
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-[4-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133117
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one?
The IUPAC name of 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one (CID 159407781) is 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one.
What is the SMILES notation for 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one?
The canonical SMILES for 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one is Cc1ccc(OC[C@H](O)CN2CCN(CC(=O)CCc3cc(CC(C)C)n(-c4cc(F)ccc4C)n3)CC2)cc1.
What is the InChIKey of 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one?
The InChIKey is LOEKNANAVSARMB-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H43FN4O3/c1-23(2)17-28-19-27(34-37(28)32-18-26(33)8-7-25(32)4)9-10-29(38)20-35-13-15-36(16-14-35)21-30(39)22-40-31-11-5-24(3)6-12-31/h5-8,11-12,18-19,23,30,39H,9-10,13-17,20-22H2,1-4H3/t30-/m1/s1.
What are the key properties of 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one?
4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one has a molecular weight of 550.72 g/mol, XLogP of 4.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-fluoro-2-methylphenyl)-5-(2-methylpropyl)pyrazol-3-yl]-1-[4-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]butan-2-one is sourced from PubChem (CID 159407781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).