2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C27H28N6O — CID 71571959

IUPAC2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1C
InChIInChI=1S/C27H28N6O/c1-20-9-10-23(17-21(20)2)24-18-25(22-7-4-3-5-8-22)33(30-24)19-26(34)31-13-15-32(16-14-31)27-28-11-6-12-29-27/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyZZXBKMCKJHLJMD-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.97
Rot. Bonds5

About 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 71571959) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID71571959
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1C
InChIInChI=1S/C27H28N6O/c1-20-9-10-23(17-21(20)2)24-18-25(22-7-4-3-5-8-22)33(30-24)19-26(34)31-13-15-32(16-14-31)27-28-11-6-12-29-27/h3-12,17-18H,13-16,19H2,1-2H3
InChIKeyZZXBKMCKJHLJMD-UHFFFAOYSA-N
XLogP3.97
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone 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

2-[3-[4-(difluoromethyl)phenyl]-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71571966
2-[3-(5-fluoro-2-pyridinyl)-5-phenylpyrazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 71572984
11-(6-imino-5-methyl-3-phenylpyridazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)undecan-1-one
CID 59097934
[5-(3,4-dimethylphenyl)-1-methylpyrazol-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110299488
2-(3,4-dimethylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109004883
2-[3-(4-fluoro-3-methylphenyl)-5-phenylpyrazol-1-yl]-1-[4-[2-(methoxymethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 123948904
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
2-[4-(4-fluoro-3-methylphenyl)-1-phenylimidazol-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71580513
2-[3-(4-fluoro-5-methyl-2-pyridinyl)-5-propylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 71571858
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
2-[3-(4-fluoro-5-methylcycloocta-1,3,5-trien-1-yl)-5-phenylpyrazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 123168568
6-(5-methyl-3-phenylpyrazol-1-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 11293981

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 71571959) is 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is Cc1ccc(-c2cc(-c3ccccc3)n(CC(=O)N3CCN(c4ncccn4)CC3)n2)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is ZZXBKMCKJHLJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-20-9-10-23(17-21(20)2)24-18-25(22-7-4-3-5-8-22)33(30-24)19-26(34)31-13-15-32(16-14-31)27-28-11-6-12-29-27/h3-12,17-18H,13-16,19H2,1-2H3.
What are the key properties of 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 452.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenyl)-5-phenylpyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 71571959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).