4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole

C35H27BrN2 — CID 54494699

IUPAC4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole
SMILESCc1cccc(-c2c(Br)c(-c3ccccc3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H27BrN2/c1-26-15-14-18-28(25-26)34-32(36)33(27-16-6-2-7-17-27)37-38(34)35(29-19-8-3-9-20-29,30-21-10-4-11-22-30)31-23-12-5-13-24-31/h2-25H,1H3
InChIKeyXYFRHTWDHHEDLO-UHFFFAOYSA-N
MW555.52 g/mol
LogP9.13
Rot. Bonds6

About 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole

4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole (PubChem CID 54494699) has the molecular formula C35H27BrN2 and a molecular weight of 555.52 g/mol. Its IUPAC name is 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole
PubChem CID54494699
Molecular FormulaC35H27BrN2
Molecular Weight555.52 g/mol
Exact Mass554.14
IUPAC Name4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole
SMILESCc1cccc(-c2c(Br)c(-c3ccccc3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H27BrN2/c1-26-15-14-18-28(25-26)34-32(36)33(27-16-6-2-7-17-27)37-38(34)35(29-19-8-3-9-20-29,30-21-10-4-11-22-30)31-23-12-5-13-24-31/h2-25H,1H3
InChIKeyXYFRHTWDHHEDLO-UHFFFAOYSA-N
XLogP9.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.52
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1,5-dimethyl-3-(3-methylphenyl)pyrazole
CID 83739505
2-bromo-1,3-bis(3-methylphenyl)benzene
CID 3691341
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503
ethane;1-methyl-3-phenylbenzene
CID 142040878
3-bromo-5-chloro-1-tritylpyrazole
CID 135206927
3-bromo-1-methyl-5-(3-methylphenyl)-1,2,4-triazole
CID 84707601
1-methyl-3-[3-[3-(4-phenylphenyl)phenyl]phenyl]benzene
CID 153438411
methanamine;1-methyl-3-phenylbenzene
CID 145414985
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286
ethane;1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 142439051
ethane;1-methyl-3-(3-phenylphenyl)benzene
CID 163289488
ethane;methane;1-methyl-3-phenylbenzene
CID 144644852

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole?
The IUPAC name of 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole (CID 54494699) is 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole.
What is the SMILES notation for 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole?
The canonical SMILES for 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole is Cc1cccc(-c2c(Br)c(-c3ccccc3)nn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole?
The InChIKey is XYFRHTWDHHEDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BrN2/c1-26-15-14-18-28(25-26)34-32(36)33(27-16-6-2-7-17-27)37-38(34)35(29-19-8-3-9-20-29,30-21-10-4-11-22-30)31-23-12-5-13-24-31/h2-25H,1H3.
What are the key properties of 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole?
4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole has a molecular weight of 555.52 g/mol, XLogP of 9.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3-methylphenyl)-3-phenyl-1-tritylpyrazole is sourced from PubChem (CID 54494699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).