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

C25H30N4O2 — CID 18199935

IUPAC4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1cc(C)cc(OCCN2CCNC(=O)C2c2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C25H30N4O2/c1-17-14-18(2)16-22(15-17)31-13-12-28-11-10-26-25(30)24(28)23-19(3)27-29(20(23)4)21-8-6-5-7-9-21/h5-9,14-16,24H,10-13H2,1-4H3,(H,26,30)
InChIKeyREOLKZGTALNHPB-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.66
Rot. Bonds6

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

4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (PubChem CID 18199935) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
PubChem CID18199935
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one
SMILESCc1cc(C)cc(OCCN2CCNC(=O)C2c2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C25H30N4O2/c1-17-14-18(2)16-22(15-17)31-13-12-28-11-10-26-25(30)24(28)23-19(3)27-29(20(23)4)21-8-6-5-7-9-21/h5-9,14-16,24H,10-13H2,1-4H3,(H,26,30)
InChIKeyREOLKZGTALNHPB-UHFFFAOYSA-N
XLogP3.66
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The IUPAC name of 4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one (CID 18199935) is 4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one.
What is the SMILES notation for 4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The canonical SMILES for 4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is Cc1cc(C)cc(OCCN2CCNC(=O)C2c2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of 4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
The InChIKey is REOLKZGTALNHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-17-14-18(2)16-22(15-17)31-13-12-28-11-10-26-25(30)24(28)23-19(3)27-29(20(23)4)21-8-6-5-7-9-21/h5-9,14-16,24H,10-13H2,1-4H3,(H,26,30).
What are the key properties of 4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one?
4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one has a molecular weight of 418.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-2-one is sourced from PubChem (CID 18199935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).