methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid — IUPAC name, SMILES, InChIKey & properties

Name: methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid

methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid (PubChem CID 160778293) has the molecular formula C76H76BBrN18O12 and a molecular weight of 1524.27 g/mol. Its IUPAC name is methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid.

Molecular Properties

Compound Name	methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid
PubChem CID	160778293
Molecular Formula	C76H76BBrN18O12
Molecular Weight	1524.27 g/mol
Exact Mass	1522.52
IUPAC Name	methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid
SMILES	COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1nn(-c2ccccc2)cc1C.Cc1cn(-c2ccccc2)nc1Cc1cnccc1C(=O)O.Cc1cn(-c2ccccc2)nc1N.Cc1cn(-c2ccccc2)nc1[N+](=O)[O-].Cc1cn[nH]c1.Cc1cn[nH]c1[N+](=O)[O-].OB(O)c1ccccc1
InChI	InChI=1S/C18H17N3O2.C17H15N3O2.C10H9N3O2.C10H11N3.C7H6BrNO2.C6H7BO2.C4H5N3O2.C4H6N2/c1-13-12-21(15-6-4-3-5-7-15)20-17(13)10-14-11-19-9-8-16(14)18(22)23-2;1-12-11-20(14-5-3-2-4-6-14)19-16(12)9-13-10-18-8-7-15(13)17(21)22;1-8-7-12(11-10(8)13(14)15)9-5-3-2-4-6-9;1-8-7-13(12-10(8)11)9-5-3-2-4-6-9;1-11-7(10)5-2-3-9-4-6(5)8;8-7(9)6-4-2-1-3-5-6;1-3-2-5-6-4(3)7(8)9;1-4-2-5-6-3-4/h3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,21,22);2-7H,1H3;2-7H,1H3,(H2,11,12);2-4H,1H3;1-5,8-9H;2H,1H3,(H,5,6);2-3H,1H3,(H,5,6)
InChIKey	SAFXSLZTFDHBQY-UHFFFAOYSA-N
XLogP	12.01
TPSA	409.97 Å²
H-Bond Donors	6
H-Bond Acceptors	25
Rotatable Bonds	14
Heavy Atoms	108
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1524.27
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid?

The IUPAC name of methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid (CID 160778293) is methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid.

What is the SMILES notation for methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid?

The canonical SMILES for methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid is COC(=O)c1ccncc1Br.COC(=O)c1ccncc1Cc1nn(-c2ccccc2)cc1C.Cc1cn(-c2ccccc2)nc1Cc1cnccc1C(=O)O.Cc1cn(-c2ccccc2)nc1N.Cc1cn(-c2ccccc2)nc1[N+](=O)[O-].Cc1cn[nH]c1.Cc1cn[nH]c1[N+](=O)[O-].OB(O)c1ccccc1.

What is the InChIKey of methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid?

The InChIKey is SAFXSLZTFDHBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2.C17H15N3O2.C10H9N3O2.C10H11N3.C7H6BrNO2.C6H7BO2.C4H5N3O2.C4H6N2/c1-13-12-21(15-6-4-3-5-7-15)20-17(13)10-14-11-19-9-8-16(14)18(22)23-2;1-12-11-20(14-5-3-2-4-6-14)19-16(12)9-13-10-18-8-7-15(13)17(21)22;1-8-7-12(11-10(8)13(14)15)9-5-3-2-4-6-9;1-8-7-13(12-10(8)11)9-5-3-2-4-6-9;1-11-7(10)5-2-3-9-4-6(5)8;8-7(9)6-4-2-1-3-5-6;1-3-2-5-6-4(3)7(8)9;1-4-2-5-6-3-4/h3-9,11-12H,10H2,1-2H3;2-8,10-11H,9H2,1H3,(H,21,22);2-7H,1H3;2-7H,1H3,(H2,11,12);2-4H,1H3;1-5,8-9H;2H,1H3,(H,5,6);2-3H,1H3,(H,5,6).

What are the key properties of methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid?

Where does this data come from?

All data for methyl 3-bromopyridine-4-carboxylate;methyl 3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylate;4-methyl-3-nitro-1-phenylpyrazole;4-methyl-5-nitro-1H-pyrazole;4-methyl-1-phenylpyrazol-3-amine;3-[(4-methyl-1-phenylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-methyl-1H-pyrazole;phenylboronic acid is sourced from PubChem (CID 160778293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).