1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid

C48H50BBrN8O8 — CID 159751708

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid
SMILESCc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1ccn[nH]1.Cc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1Br.OB(O)c1ccn[nH]1
InChIInChI=1S/C24H24N4O3.C21H21BrN2O3.C3H5BN2O2/c1-16-14-19(8-9-20(16)21-10-11-25-26-21)22(29)24(31)28-13-12-27(15-17(28)2)23(30)18-6-4-3-5-7-18;1-14-12-17(8-9-18(14)22)19(25)21(27)24-11-10-23(13-15(24)2)20(26)16-6-4-3-5-7-16;7-4(8)3-1-2-5-6-3/h3-11,14,17H,12-13,15H2,1-2H3,(H,25,26);3-9,12,15H,10-11,13H2,1-2H3;1-2,7-8H,(H,5,6)/t17-;15-;/m11./s1
InChIKeyNDSRWZJDWZIUPE-XMIRYGPISA-N
MW957.69 g/mol
LogP4.34
Rot. Bonds8

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid (PubChem CID 159751708) has the molecular formula C48H50BBrN8O8 and a molecular weight of 957.69 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid
PubChem CID159751708
Molecular FormulaC48H50BBrN8O8
Molecular Weight957.69 g/mol
Exact Mass956.30
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid
SMILESCc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1ccn[nH]1.Cc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1Br.OB(O)c1ccn[nH]1
InChIInChI=1S/C24H24N4O3.C21H21BrN2O3.C3H5BN2O2/c1-16-14-19(8-9-20(16)21-10-11-25-26-21)22(29)24(31)28-13-12-27(15-17(28)2)23(30)18-6-4-3-5-7-18;1-14-12-17(8-9-18(14)22)19(25)21(27)24-11-10-23(13-15(24)2)20(26)16-6-4-3-5-7-16;7-4(8)3-1-2-5-6-3/h3-11,14,17H,12-13,15H2,1-2H3,(H,25,26);3-9,12,15H,10-11,13H2,1-2H3;1-2,7-8H,(H,5,6)/t17-;15-;/m11./s1
InChIKeyNDSRWZJDWZIUPE-XMIRYGPISA-N
XLogP4.34
TPSA213.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500957.69
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid 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-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid (CID 159751708) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid is Cc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1ccn[nH]1.Cc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1Br.OB(O)c1ccn[nH]1.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid?
The InChIKey is NDSRWZJDWZIUPE-XMIRYGPISA-N. The full InChI is InChI=1S/C24H24N4O3.C21H21BrN2O3.C3H5BN2O2/c1-16-14-19(8-9-20(16)21-10-11-25-26-21)22(29)24(31)28-13-12-27(15-17(28)2)23(30)18-6-4-3-5-7-18;1-14-12-17(8-9-18(14)22)19(25)21(27)24-11-10-23(13-15(24)2)20(26)16-6-4-3-5-7-16;7-4(8)3-1-2-5-6-3/h3-11,14,17H,12-13,15H2,1-2H3,(H,25,26);3-9,12,15H,10-11,13H2,1-2H3;1-2,7-8H,(H,5,6)/t17-;15-;/m11./s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid has a molecular weight of 957.69 g/mol, XLogP of 4.34, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-bromo-3-methylphenyl)ethane-1,2-dione;1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-methyl-4-(1H-pyrazol-5-yl)phenyl]ethane-1,2-dione;1H-pyrazol-5-ylboronic acid is sourced from PubChem (CID 159751708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).