4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid

C88H86B2Br3N19O19 — CID 157388047

IUPAC4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid
SMILESC1=COCCC1.COC(=O)c1ccncc1Br.Nc1nn(-c2ccccc2)cc1-c1ccccc1.O=[N+]([O-])c1[nH]ncc1-c1ccccc1.O=[N+]([O-])c1[nH]ncc1Br.O=[N+]([O-])c1nn(-c2ccccc2)cc1-c1ccccc1.O=[N+]([O-])c1nn(C2CCCCO2)cc1-c1ccccc1.O=[N+]([O-])c1nn(C2CCCCO2)cc1Br.OB(O)c1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C15H11N3O2.C15H13N3.C14H15N3O3.C9H7N3O2.C8H10BrN3O3.C7H6BrNO2.2C6H7BO2.C5H8O.C3H2BrN3O2/c19-18(20)15-14(12-7-3-1-4-8-12)11-17(16-15)13-9-5-2-6-10-13;16-15-14(12-7-3-1-4-8-12)11-18(17-15)13-9-5-2-6-10-13;18-17(19)14-12(11-6-2-1-3-7-11)10-16(15-14)13-8-4-5-9-20-13;13-12(14)9-8(6-10-11-9)7-4-2-1-3-5-7;9-6-5-11(10-8(6)12(13)14)7-3-1-2-4-15-7;1-11-7(10)5-2-3-9-4-6(5)8;2*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;4-2-1-5-6-3(2)7(8)9/h1-11H;1-11H,(H2,16,17);1-3,6-7,10,13H,4-5,8-9H2;1-6H,(H,10,11);5,7H,1-4H2;2-4H,1H3;2*1-5,8-9H;2,4H,1,3,5H2;1H,(H,5,6)
InChIKeyBLQXHTOVZSSSPD-UHFFFAOYSA-N
MW1975.11 g/mol
LogP16.72
Rot. Bonds16

About 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid

4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid (PubChem CID 157388047) has the molecular formula C88H86B2Br3N19O19 and a molecular weight of 1975.11 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid.

Molecular Properties

Compound Name4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid
PubChem CID157388047
Molecular FormulaC88H86B2Br3N19O19
Molecular Weight1975.11 g/mol
Exact Mass1971.41
IUPAC Name4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid
SMILESC1=COCCC1.COC(=O)c1ccncc1Br.Nc1nn(-c2ccccc2)cc1-c1ccccc1.O=[N+]([O-])c1[nH]ncc1-c1ccccc1.O=[N+]([O-])c1[nH]ncc1Br.O=[N+]([O-])c1nn(-c2ccccc2)cc1-c1ccccc1.O=[N+]([O-])c1nn(C2CCCCO2)cc1-c1ccccc1.O=[N+]([O-])c1nn(C2CCCCO2)cc1Br.OB(O)c1ccccc1.OB(O)c1ccccc1
InChIInChI=1S/C15H11N3O2.C15H13N3.C14H15N3O3.C9H7N3O2.C8H10BrN3O3.C7H6BrNO2.2C6H7BO2.C5H8O.C3H2BrN3O2/c19-18(20)15-14(12-7-3-1-4-8-12)11-17(16-15)13-9-5-2-6-10-13;16-15-14(12-7-3-1-4-8-12)11-18(17-15)13-9-5-2-6-10-13;18-17(19)14-12(11-6-2-1-3-7-11)10-16(15-14)13-8-4-5-9-20-13;13-12(14)9-8(6-10-11-9)7-4-2-1-3-5-7;9-6-5-11(10-8(6)12(13)14)7-3-1-2-4-15-7;1-11-7(10)5-2-3-9-4-6(5)8;2*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;4-2-1-5-6-3(2)7(8)9/h1-11H;1-11H,(H2,16,17);1-3,6-7,10,13H,4-5,8-9H2;1-6H,(H,10,11);5,7H,1-4H2;2-4H,1H3;2*1-5,8-9H;2,4H,1,3,5H2;1H,(H,5,6)
InChIKeyBLQXHTOVZSSSPD-UHFFFAOYSA-N
XLogP16.72
TPSA518.16 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001975.11
LogP ≤ 516.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

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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Related Compounds

4-bromo-5-nitro-1H-pyrazole;4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;methyl 3-bromopyridine-4-carboxylate;methyl 3-[[4-phenyl-1-(3,3,3-trifluoropropyl)pyrazol-3-yl]methyl]pyridine-4-carboxylate;3-nitro-4-phenyl-1-(3,3,3-trifluoropropyl)pyrazole;phenylboronic acid;4-phenyl-1-(3,3,3-trifluoropropyl)pyrazol-3-amine;1,1,1-trifluoro-3-iodopropane
CID 157736045
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
4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;1-(3,6-dihydro-2H-pyran-4-yl)-3-nitro-4-phenylpyrazole;2-(3,6-dihydro-2H-pyran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 3-bromopyridine-4-carboxylate;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;1-(oxan-4-yl)-4-phenylpyrazol-3-amine;phenylboronic acid
CID 159396561
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
1-benzyl-4-bromo-3-nitropyrazole;1-benzyl-4-methyl-3-nitropyrazole;1-benzyl-4-methylpyrazol-3-amine;3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylic acid;4-bromo-5-nitro-1H-pyrazole;methyl 3-[(1-benzyl-4-methylpyrazol-3-yl)methyl]pyridine-4-carboxylate;methyl 3-iodopyridine-4-carboxylate;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane
CID 159629726
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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid?
The IUPAC name of 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid (CID 157388047) is 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid.
What is the SMILES notation for 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid?
The canonical SMILES for 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid is C1=COCCC1.COC(=O)c1ccncc1Br.Nc1nn(-c2ccccc2)cc1-c1ccccc1.O=[N+]([O-])c1[nH]ncc1-c1ccccc1.O=[N+]([O-])c1[nH]ncc1Br.O=[N+]([O-])c1nn(-c2ccccc2)cc1-c1ccccc1.O=[N+]([O-])c1nn(C2CCCCO2)cc1-c1ccccc1.O=[N+]([O-])c1nn(C2CCCCO2)cc1Br.OB(O)c1ccccc1.OB(O)c1ccccc1.
What is the InChIKey of 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid?
The InChIKey is BLQXHTOVZSSSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2.C15H13N3.C14H15N3O3.C9H7N3O2.C8H10BrN3O3.C7H6BrNO2.2C6H7BO2.C5H8O.C3H2BrN3O2/c19-18(20)15-14(12-7-3-1-4-8-12)11-17(16-15)13-9-5-2-6-10-13;16-15-14(12-7-3-1-4-8-12)11-18(17-15)13-9-5-2-6-10-13;18-17(19)14-12(11-6-2-1-3-7-11)10-16(15-14)13-8-4-5-9-20-13;13-12(14)9-8(6-10-11-9)7-4-2-1-3-5-7;9-6-5-11(10-8(6)12(13)14)7-3-1-2-4-15-7;1-11-7(10)5-2-3-9-4-6(5)8;2*8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;4-2-1-5-6-3(2)7(8)9/h1-11H;1-11H,(H2,16,17);1-3,6-7,10,13H,4-5,8-9H2;1-6H,(H,10,11);5,7H,1-4H2;2-4H,1H3;2*1-5,8-9H;2,4H,1,3,5H2;1H,(H,5,6).
What are the key properties of 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid?
4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid has a molecular weight of 1975.11 g/mol, XLogP of 16.72, 16 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-(oxan-2-yl)pyrazole;4-bromo-5-nitro-1H-pyrazole;3,4-dihydro-2H-pyran;1,4-diphenylpyrazol-3-amine;methyl 3-bromopyridine-4-carboxylate;3-nitro-1,4-diphenylpyrazole;3-nitro-1-(oxan-2-yl)-4-phenylpyrazole;5-nitro-4-phenyl-1H-pyrazole;phenylboronic acid is sourced from PubChem (CID 157388047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).