4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C98H84BBr2N21O12 — CID 159509921

About 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159509921) has the molecular formula C98H84BBr2N21O12 and a molecular weight of 1918.50 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 159509921
• Molecular Formula: C98H84BBr2N21O12
• Molecular Weight: 1918.50 g/mol
• Exact Mass: 1915.51
• IUPAC Name: 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC1(C)OB(c2ccncc2)OC1(C)C.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccncc1.Nc1nn(-c2ccccc2)cc1-c1ccncc1.O=C(O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccncc1.O=[N+]([O-])c1nn(-c2ccccc2)cc1-c1ccncc1.O=[N+]([O-])c1nn(-c2ccccc2)cc1Br
• InChI: InChI=1S/C22H18N4O2.C21H16N4O2.C14H10N4O2.C14H12N4.C11H16BNO2.C9H6BrN3O2.C7H6BrNO2/c1-28-22(27)19-9-12-24-14-17(19)13-21-20(16-7-10-23-11-8-16)15-26(25-21)18-5-3-2-4-6-18;26-21(27)18-8-11-23-13-16(18)12-20-19(15-6-9-22-10-7-15)14-25(24-20)17-4-2-1-3-5-17;19-18(20)14-13(11-6-8-15-9-7-11)10-17(16-14)12-4-2-1-3-5-12;15-14-13(11-6-8-16-9-7-11)10-18(17-14)12-4-2-1-3-5-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;10-8-6-12(11-9(8)13(14)15)7-4-2-1-3-5-7;1-11-7(10)5-2-3-9-4-6(5)8/h2-12,14-15H,13H2,1H3;1-11,13-14H,12H2,(H,26,27);1-10H;1-10H,(H2,15,17);5-8H,1-4H3;1-6H;2-4H,1H3
• InChIKey: MALUFDFMTYGHFY-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 412.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1918.50
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

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-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159509921) is 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccncc2)OC1(C)C.COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccncc1.Nc1nn(-c2ccccc2)cc1-c1ccncc1.O=C(O)c1ccncc1Cc1nn(-c2ccccc2)cc1-c1ccncc1.O=[N+]([O-])c1nn(-c2ccccc2)cc1-c1ccncc1.O=[N+]([O-])c1nn(-c2ccccc2)cc1Br.

What is the InChIKey of 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is MALUFDFMTYGHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2.C21H16N4O2.C14H10N4O2.C14H12N4.C11H16BNO2.C9H6BrN3O2.C7H6BrNO2/c1-28-22(27)19-9-12-24-14-17(19)13-21-20(16-7-10-23-11-8-16)15-26(25-21)18-5-3-2-4-6-18;26-21(27)18-8-11-23-13-16(18)12-20-19(15-6-9-22-10-7-15)14-25(24-20)17-4-2-1-3-5-17;19-18(20)14-13(11-6-8-15-9-7-11)10-17(16-14)12-4-2-1-3-5-12;15-14-13(11-6-8-16-9-7-11)10-18(17-14)12-4-2-1-3-5-12;1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9;10-8-6-12(11-9(8)13(14)15)7-4-2-1-3-5-7;1-11-7(10)5-2-3-9-4-6(5)8/h2-12,14-15H,13H2,1H3;1-11,13-14H,12H2,(H,26,27);1-10H;1-10H,(H2,15,17);5-8H,1-4H3;1-6H;2-4H,1H3.

What are the key properties of 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1918.50 g/mol, XLogP of 18.24, 19 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-nitro-1-phenylpyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-(3-nitro-1-phenylpyrazol-4-yl)pyridine;1-phenyl-4-pyridin-4-ylpyrazol-3-amine;3-[(1-phenyl-4-pyridin-4-ylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159509921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).