4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate

C78H83BBrN15O15 — CID 158755008

About 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate

4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate (PubChem CID 158755008) has the molecular formula C78H83BBrN15O15 and a molecular weight of 1561.33 g/mol. Its IUPAC name is 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate
• PubChem CID: 158755008
• Molecular Formula: C78H83BBrN15O15
• Molecular Weight: 1561.33 g/mol
• Exact Mass: 1559.55
• IUPAC Name: 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1nn(-c2ccccc2OC)cc1C.COc1ccccc1-n1cc(C)c(Cc2cnccc2C(=O)O)n1.COc1ccccc1-n1cc(C)c(N)n1.COc1ccccc1-n1cc(C)c([N+](=O)[O-])n1.COc1ccccc1B(O)O.Cc1cn[nH]c1C
• InChI: InChI=1S/C19H19N3O3.C18H17N3O3.C11H11N3O3.C11H13N3O.C7H9BO3.C7H6BrNO2.C5H8N2/c1-13-12-22(17-6-4-5-7-18(17)24-2)21-16(13)10-14-11-20-9-8-15(14)19(23)25-3;1-12-11-21(16-5-3-4-6-17(16)24-2)20-15(12)9-13-10-19-8-7-14(13)18(22)23;1-8-7-13(12-11(8)14(15)16)9-5-3-4-6-10(9)17-2;1-8-7-14(13-11(8)12)9-5-3-4-6-10(9)15-2;1-11-7-5-3-2-4-6(7)8(9)10;1-11-7(10)5-2-3-9-4-6(5)8;1-4-3-6-7-5(4)2/h4-9,11-12H,10H2,1-3H3;3-8,10-11H,9H2,1-2H3,(H,22,23);3-7H,1-2H3;3-7H,1-2H3,(H2,12,13);2-5,9-10H,1H3;2-4H,1H3;3H,1-2H3,(H,6,7)
• InChIKey: INYMXVXVSHCTNK-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 384.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1561.33
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate?

The IUPAC name of 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate (CID 158755008) is 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate.

What is the SMILES notation for 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate?

The canonical SMILES for 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate is COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1nn(-c2ccccc2OC)cc1C.COc1ccccc1-n1cc(C)c(Cc2cnccc2C(=O)O)n1.COc1ccccc1-n1cc(C)c(N)n1.COc1ccccc1-n1cc(C)c([N+](=O)[O-])n1.COc1ccccc1B(O)O.Cc1cn[nH]c1C.

What is the InChIKey of 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate?

The InChIKey is INYMXVXVSHCTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3.C18H17N3O3.C11H11N3O3.C11H13N3O.C7H9BO3.C7H6BrNO2.C5H8N2/c1-13-12-22(17-6-4-5-7-18(17)24-2)21-16(13)10-14-11-20-9-8-15(14)19(23)25-3;1-12-11-21(16-5-3-4-6-17(16)24-2)20-15(12)9-13-10-19-8-7-14(13)18(22)23;1-8-7-13(12-11(8)14(15)16)9-5-3-4-6-10(9)17-2;1-8-7-14(13-11(8)12)9-5-3-4-6-10(9)15-2;1-11-7-5-3-2-4-6(7)8(9)10;1-11-7(10)5-2-3-9-4-6(5)8;1-4-3-6-7-5(4)2/h4-9,11-12H,10H2,1-3H3;3-8,10-11H,9H2,1-2H3,(H,22,23);3-7H,1-2H3;3-7H,1-2H3,(H2,12,13);2-5,9-10H,1H3;2-4H,1H3;3H,1-2H3,(H,6,7).

What are the key properties of 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate?

4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate has a molecular weight of 1561.33 g/mol, XLogP of 11.74, 18 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-1H-pyrazole;(2-methoxyphenyl)boronic acid;1-(2-methoxyphenyl)-4-methyl-3-nitropyrazole;1-(2-methoxyphenyl)-4-methylpyrazol-3-amine;3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylic acid;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[1-(2-methoxyphenyl)-4-methylpyrazol-3-yl]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 158755008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).