1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one

C21H28N4O2 — CID 70772444

IUPAC1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)CCc3n[nH]c(C)c3C)CC2=O)cc1C
InChIInChI=1S/C21H28N4O2/c1-14-5-6-18(11-15(14)2)12-24-9-10-25(13-21(24)27)20(26)8-7-19-16(3)17(4)22-23-19/h5-6,11H,7-10,12-13H2,1-4H3,(H,22,23)
InChIKeyYPPNOIRNIDFVJZ-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.45
Rot. Bonds5

About 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one

1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one (PubChem CID 70772444) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one
PubChem CID70772444
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)CCc3n[nH]c(C)c3C)CC2=O)cc1C
InChIInChI=1S/C21H28N4O2/c1-14-5-6-18(11-15(14)2)12-24-9-10-25(13-21(24)27)20(26)8-7-19-16(3)17(4)22-23-19/h5-6,11H,7-10,12-13H2,1-4H3,(H,22,23)
InChIKeyYPPNOIRNIDFVJZ-UHFFFAOYSA-N
XLogP2.45
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one (CID 70772444) is 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one is Cc1ccc(CN2CCN(C(=O)CCc3n[nH]c(C)c3C)CC2=O)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one?
The InChIKey is YPPNOIRNIDFVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14-5-6-18(11-15(14)2)12-24-9-10-25(13-21(24)27)20(26)8-7-19-16(3)17(4)22-23-19/h5-6,11H,7-10,12-13H2,1-4H3,(H,22,23).
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one?
1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one has a molecular weight of 368.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]piperazin-2-one is sourced from PubChem (CID 70772444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).