1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone

C28H37N5O — CID 142702752

IUPAC1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
SMILESCc1cccc(C2CNCCN2C(=O)CNCc2cc(CC(C)C)n(-c3ccccc3)n2)c1C
InChIInChI=1S/C28H37N5O/c1-20(2)15-25-16-23(31-33(25)24-10-6-5-7-11-24)17-30-19-28(34)32-14-13-29-18-27(32)26-12-8-9-21(3)22(26)4/h5-12,16,20,27,29-30H,13-15,17-19H2,1-4H3
InChIKeyBLIPUHRLTVMGBD-UHFFFAOYSA-N
MW459.64 g/mol
LogP3.95
Rot. Bonds8

About 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone

1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone (PubChem CID 142702752) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone.

Molecular Properties

Compound Name1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
PubChem CID142702752
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone
SMILESCc1cccc(C2CNCCN2C(=O)CNCc2cc(CC(C)C)n(-c3ccccc3)n2)c1C
InChIInChI=1S/C28H37N5O/c1-20(2)15-25-16-23(31-33(25)24-10-6-5-7-11-24)17-30-19-28(34)32-14-13-29-18-27(32)26-12-8-9-21(3)22(26)4/h5-12,16,20,27,29-30H,13-15,17-19H2,1-4H3
InChIKeyBLIPUHRLTVMGBD-UHFFFAOYSA-N
XLogP3.95
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]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

1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[(1-phenyl-5-propylpyrazol-3-yl)methylamino]ethanone
CID 142702750
2-[2-(furan-3-carbonyl)piperazin-1-yl]-N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]acetamide
CID 68587564
1-(2-phenylpiperazin-1-yl)butane-1,3-dione
CID 110477449
N-[2-[2-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylpentanamide
CID 120736914
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-1-phenylmethanesulfonamide
CID 118512852
1-[2-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 120739225
1-(2,6-dimethylphenyl)-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 82093384
N-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 120739448
1-[2-(2-chlorophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 120739908
N-[2-[2-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methylpentanamide;hydrochloride
CID 120734221
N-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 45278687
1-(2-phenylpiperazin-1-yl)propan-1-one
CID 73440047

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
The IUPAC name of 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone (CID 142702752) is 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone.
What is the SMILES notation for 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
The canonical SMILES for 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone is Cc1cccc(C2CNCCN2C(=O)CNCc2cc(CC(C)C)n(-c3ccccc3)n2)c1C.
What is the InChIKey of 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
The InChIKey is BLIPUHRLTVMGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-20(2)15-25-16-23(31-33(25)24-10-6-5-7-11-24)17-30-19-28(34)32-14-13-29-18-27(32)26-12-8-9-21(3)22(26)4/h5-12,16,20,27,29-30H,13-15,17-19H2,1-4H3.
What are the key properties of 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone?
1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone has a molecular weight of 459.64 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-(2-methylpropyl)-1-phenylpyrazol-3-yl]methylamino]ethanone is sourced from PubChem (CID 142702752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).