4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid

C50H45BBr2N6O2 — CID 162100762

IUPAC4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid
SMILESCc1[nH]ncc1Br.Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1B(O)O.Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C23H21BN2O2.C23H19BrN2.C4H5BrN2/c1-18-22(24(27)28)17-26(25-18)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-18-22(24)17-26(25-18)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3-4(5)2-6-7-3/h2-17,27-28H,1H3;2-17H,1H3;2H,1H3,(H,6,7)
InChIKeyZEVUJDTUOGLDMY-UHFFFAOYSA-N
MW932.57 g/mol
LogP9.99
Rot. Bonds9

About 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid

4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid (PubChem CID 162100762) has the molecular formula C50H45BBr2N6O2 and a molecular weight of 932.57 g/mol. Its IUPAC name is 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid.

Molecular Properties

Compound Name4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid
PubChem CID162100762
Molecular FormulaC50H45BBr2N6O2
Molecular Weight932.57 g/mol
Exact Mass930.21
IUPAC Name4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid
SMILESCc1[nH]ncc1Br.Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1B(O)O.Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br
InChIInChI=1S/C23H21BN2O2.C23H19BrN2.C4H5BrN2/c1-18-22(24(27)28)17-26(25-18)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-18-22(24)17-26(25-18)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3-4(5)2-6-7-3/h2-17,27-28H,1H3;2-17H,1H3;2H,1H3,(H,6,7)
InChIKeyZEVUJDTUOGLDMY-UHFFFAOYSA-N
XLogP9.99
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.57
LogP ≤ 59.99
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'}

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Related Compounds

4-Bromo-3-(trifluoromethyl)-1-tritylpyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1-tritylpyrazole
CID 158502503
(1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane
CID 54308403
1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole;methane
CID 157944739
4-(3-bromophenyl)-1H-pyrazole;5-[[4-(3-bromophenyl)pyrazol-1-yl]methyl]-1,3-dimethylpyrazole
CID 158319119
3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole
CID 159555401
3-(2-fluorophenyl)-1-methylpyrazole;[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]boronic acid;5-(2-fluorophenyl)-1H-pyrazole;iodomethane;methane
CID 159600559
1-(3-bromophenyl)-4-(4-phenylphenyl)pyrazole;4-bromo-1-tritylpyrazole;(4-phenylphenyl)boronic acid;4-(4-phenylphenyl)-1H-pyrazole;hydrochloride
CID 160586915
4-(4-bromophenyl)-1H-pyrazole;3-[[4-(4-bromophenyl)pyrazol-1-yl]methyl]-1-methylpyrazole
CID 161025669
1-benzyl-4-bromo-3-methylpyrazole;bromomethylbenzene;4-bromo-5-methyl-1H-pyrazole
CID 161408035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid?
The IUPAC name of 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid (CID 162100762) is 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid.
What is the SMILES notation for 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid?
The canonical SMILES for 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid is Cc1[nH]ncc1Br.Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1B(O)O.Cc1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1Br.
What is the InChIKey of 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid?
The InChIKey is ZEVUJDTUOGLDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BN2O2.C23H19BrN2.C4H5BrN2/c1-18-22(24(27)28)17-26(25-18)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-18-22(24)17-26(25-18)23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;1-3-4(5)2-6-7-3/h2-17,27-28H,1H3;2-17H,1H3;2H,1H3,(H,6,7).
What are the key properties of 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid?
4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid has a molecular weight of 932.57 g/mol, XLogP of 9.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1H-pyrazole;4-bromo-3-methyl-1-tritylpyrazole;(3-methyl-1-tritylpyrazol-4-yl)boronic acid is sourced from PubChem (CID 162100762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).