(3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

C25H28N4O3 — CID 51642928

IUPAC(3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCC(=O)c1ccccc1OCCN1CCNC(=O)[C@H]1c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H28N4O3/c1-17-23(18(2)29(27-17)20-9-5-4-6-10-20)24-25(31)26-13-14-28(24)15-16-32-22-12-8-7-11-21(22)19(3)30/h4-12,24H,13-16H2,1-3H3,(H,26,31)/t24-/m1/s1
InChIKeyYXEOKWCUCGOJDR-XMMPIXPASA-N
MW432.52 g/mol
LogP3.24
Rot. Bonds7

About (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one

(3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (PubChem CID 51642928) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
PubChem CID51642928
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name(3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCC(=O)c1ccccc1OCCN1CCNC(=O)[C@H]1c1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C25H28N4O3/c1-17-23(18(2)29(27-17)20-9-5-4-6-10-20)24-25(31)26-13-14-28(24)15-16-32-22-12-8-7-11-21(22)19(3)30/h4-12,24H,13-16H2,1-3H3,(H,26,31)/t24-/m1/s1
InChIKeyYXEOKWCUCGOJDR-XMMPIXPASA-N
XLogP3.24
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one
CID 31666134
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-(2-fluorophenoxy)ethyl]piperazin-2-one
CID 31666138
4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 18199935
2-[(2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]acetamide
CID 35878494
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 18199936
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-2-one
CID 24594917
(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51924714
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51924712
2-[2-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 42954920
4-[(4-tert-butylphenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
CID 18207338
(3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-propan-2-ylpiperazin-2-one
CID 8023519
2-[(2R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxopiperazin-1-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 25412951

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The IUPAC name of (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (CID 51642928) is (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The canonical SMILES for (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is CC(=O)c1ccccc1OCCN1CCNC(=O)[C@H]1c1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The InChIKey is YXEOKWCUCGOJDR-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28N4O3/c1-17-23(18(2)29(27-17)20-9-5-4-6-10-20)24-25(31)26-13-14-28(24)15-16-32-22-12-8-7-11-21(22)19(3)30/h4-12,24H,13-16H2,1-3H3,(H,26,31)/t24-/m1/s1.
What are the key properties of (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
(3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one has a molecular weight of 432.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(2-acetylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 51642928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).