1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride

C70H56BBr2ClN6O2 — CID 160586915

IUPAC1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride
SMILESBrc1cccc(-n2cc(-c3ccc(-c4ccccc4)cc3)cn2)c1.Brc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.Cl.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C22H17BrN2.C21H15BrN2.C15H12N2.C12H11BO2.ClH/c23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;22-20-7-4-8-21(13-20)24-15-19(14-23-24)18-11-9-17(10-12-18)16-5-2-1-3-6-16;1-2-4-12(5-3-1)13-6-8-14(9-7-13)15-10-16-17-11-15;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-17H;1-15H;1-11H,(H,16,17);1-9,14-15H;1H
InChIKeyNEWGJVWWMAWCIP-UHFFFAOYSA-N
MW1219.33 g/mol
LogP16.65
Rot. Bonds11

About 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride

1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride (PubChem CID 160586915) has the molecular formula C70H56BBr2ClN6O2 and a molecular weight of 1219.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride
PubChem CID160586915
Molecular FormulaC70H56BBr2ClN6O2
Molecular Weight1219.33 g/mol
Exact Mass1216.26
IUPAC Name1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride
SMILESBrc1cccc(-n2cc(-c3ccc(-c4ccccc4)cc3)cn2)c1.Brc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.Cl.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cn[nH]c3)cc2)cc1
InChIInChI=1S/C22H17BrN2.C21H15BrN2.C15H12N2.C12H11BO2.ClH/c23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;22-20-7-4-8-21(13-20)24-15-19(14-23-24)18-11-9-17(10-12-18)16-5-2-1-3-6-16;1-2-4-12(5-3-1)13-6-8-14(9-7-13)15-10-16-17-11-15;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-17H;1-15H;1-11H,(H,16,17);1-9,14-15H;1H
InChIKeyNEWGJVWWMAWCIP-UHFFFAOYSA-N
XLogP16.65
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.33
LogP ≤ 516.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride with MolForge

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Related Compounds

4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid
CID 162100762
1-bromo-3-tert-butyl-5-iodobenzene;1-(3-bromo-5-tert-butylphenyl)-4-(4-tert-butylphenyl)pyrazole;4-(4-tert-butylphenyl)-1H-pyrazole
CID 164063276
1-[4-[2-[3,5-Bis[2-(2-bromo-4-pyrazol-1-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]pyrazole
CID 140838508

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride?
The IUPAC name of 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride (CID 160586915) is 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride.
What is the SMILES notation for 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride?
The canonical SMILES for 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride is Brc1cccc(-n2cc(-c3ccc(-c4ccccc4)cc3)cn2)c1.Brc1cnn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.Cl.OB(O)c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccc(-c3cn[nH]c3)cc2)cc1.
What is the InChIKey of 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride?
The InChIKey is NEWGJVWWMAWCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2.C21H15BrN2.C15H12N2.C12H11BO2.ClH/c23-21-16-24-25(17-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;22-20-7-4-8-21(13-20)24-15-19(14-23-24)18-11-9-17(10-12-18)16-5-2-1-3-6-16;1-2-4-12(5-3-1)13-6-8-14(9-7-13)15-10-16-17-11-15;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-17H;1-15H;1-11H,(H,16,17);1-9,14-15H;1H.
What are the key properties of 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride?
1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride has a molecular weight of 1219.33 g/mol, XLogP of 16.65, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 160586915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).