3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one

C24H27FN4O3 — CID 24594917

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1CC(O)COc1ccc(F)cc1
InChIInChI=1S/C24H27FN4O3/c1-16-22(17(2)29(27-16)19-6-4-3-5-7-19)23-24(31)26-12-13-28(23)14-20(30)15-32-21-10-8-18(25)9-11-21/h3-11,20,23,30H,12-15H2,1-2H3,(H,26,31)
InChIKeyZLNSIFXXYFAZML-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.54
Rot. Bonds7

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one (PubChem CID 24594917) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one
PubChem CID24594917
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1CC(O)COc1ccc(F)cc1
InChIInChI=1S/C24H27FN4O3/c1-16-22(17(2)29(27-16)19-6-4-3-5-7-19)23-24(31)26-12-13-28(23)14-20(30)15-32-21-10-8-18(25)9-11-21/h3-11,20,23,30H,12-15H2,1-2H3,(H,26,31)
InChIKeyZLNSIFXXYFAZML-UHFFFAOYSA-N
XLogP2.54
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one (CID 24594917) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one is Cc1nn(-c2ccccc2)c(C)c1C1C(=O)NCCN1CC(O)COc1ccc(F)cc1.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one?
The InChIKey is ZLNSIFXXYFAZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-16-22(17(2)29(27-16)19-6-4-3-5-7-19)23-24(31)26-12-13-28(23)14-20(30)15-32-21-10-8-18(25)9-11-21/h3-11,20,23,30H,12-15H2,1-2H3,(H,26,31).
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one has a molecular weight of 438.50 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one is sourced from PubChem (CID 24594917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).