1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole

C74H74BBr2Cl2N11O5 — CID 158505285

About 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole

1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole (PubChem CID 158505285) has the molecular formula C74H74BBr2Cl2N11O5 and a molecular weight of 1439.00 g/mol. Its IUPAC name is 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole.

Molecular Properties

• Compound Name: 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole
• PubChem CID: 158505285
• Molecular Formula: C74H74BBr2Cl2N11O5
• Molecular Weight: 1439.00 g/mol
• Exact Mass: 1435.37
• IUPAC Name: 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole
• SMILES: BrCc1ccccc1.Cc1ccccc1-c1cc(=O)n(C)cc1-c1cnn(Cc2ccccc2)c1.Cc1ccccc1B(O)O.Cc1cn[nH]c1.Cc1cnn(Cc2ccccc2)c1.Cn1cc(-c2cnn(Cc3ccccc3)c2)c(Cl)cc1=O.Cn1cc(Br)c(Cl)cc1=O
• InChI: InChI=1S/C23H21N3O.C16H14ClN3O.C11H12N2.C7H9BO2.C7H7Br.C6H5BrClNO.C4H6N2/c1-17-8-6-7-11-20(17)21-12-23(27)25(2)16-22(21)19-13-24-26(15-19)14-18-9-4-3-5-10-18;1-19-11-14(15(17)7-16(19)21)13-8-18-20(10-13)9-12-5-3-2-4-6-12;1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-6-4-2-3-5-7(6)8(9)10;8-6-7-4-2-1-3-5-7;1-9-3-4(7)5(8)2-6(9)10;1-4-2-5-6-3-4/h3-13,15-16H,14H2,1-2H3;2-8,10-11H,9H2,1H3;2-8H,9H2,1H3;2-5,9-10H,1H3;1-5H,6H2;2-3H,1H3;2-3H,1H3,(H,5,6)
• InChIKey: HKJVIIGAJYLGDU-UHFFFAOYSA-N
• XLogP: 14.24
• TPSA: 188.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.00
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole?

The IUPAC name of 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole (CID 158505285) is 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole.

What is the SMILES notation for 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole?

The canonical SMILES for 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole is BrCc1ccccc1.Cc1ccccc1-c1cc(=O)n(C)cc1-c1cnn(Cc2ccccc2)c1.Cc1ccccc1B(O)O.Cc1cn[nH]c1.Cc1cnn(Cc2ccccc2)c1.Cn1cc(-c2cnn(Cc3ccccc3)c2)c(Cl)cc1=O.Cn1cc(Br)c(Cl)cc1=O.

What is the InChIKey of 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole?

The InChIKey is HKJVIIGAJYLGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O.C16H14ClN3O.C11H12N2.C7H9BO2.C7H7Br.C6H5BrClNO.C4H6N2/c1-17-8-6-7-11-20(17)21-12-23(27)25(2)16-22(21)19-13-24-26(15-19)14-18-9-4-3-5-10-18;1-19-11-14(15(17)7-16(19)21)13-8-18-20(10-13)9-12-5-3-2-4-6-12;1-10-7-12-13(8-10)9-11-5-3-2-4-6-11;1-6-4-2-3-5-7(6)8(9)10;8-6-7-4-2-1-3-5-7;1-9-3-4(7)5(8)2-6(9)10;1-4-2-5-6-3-4/h3-13,15-16H,14H2,1-2H3;2-8,10-11H,9H2,1H3;2-8H,9H2,1H3;2-5,9-10H,1H3;1-5H,6H2;2-3H,1H3;2-3H,1H3,(H,5,6).

What are the key properties of 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole?

1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole has a molecular weight of 1439.00 g/mol, XLogP of 14.24, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-methylpyrazole;5-(1-benzylpyrazol-4-yl)-4-chloro-1-methylpyridin-2-one;5-(1-benzylpyrazol-4-yl)-1-methyl-4-(2-methylphenyl)pyridin-2-one;5-bromo-4-chloro-1-methylpyridin-2-one;bromomethylbenzene;(2-methylphenyl)boronic acid;4-methyl-1H-pyrazole is sourced from PubChem (CID 158505285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).