4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole

C28H29BrN2 — CID 17025643

IUPAC4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole
SMILESCc1ccc(C)c(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)c1
InChIInChI=1S/C28H29BrN2/c1-17-7-8-20(4)25(13-17)16-31-28(24-12-10-19(3)22(6)15-24)26(29)27(30-31)23-11-9-18(2)21(5)14-23/h7-15H,16H2,1-6H3
InChIKeyOIHJOMPDMPXZAQ-UHFFFAOYSA-N
MW473.46 g/mol
LogP7.88
Rot. Bonds4

About 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole

4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole (PubChem CID 17025643) has the molecular formula C28H29BrN2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole
PubChem CID17025643
Molecular FormulaC28H29BrN2
Molecular Weight473.46 g/mol
Exact Mass472.15
IUPAC Name4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole
SMILESCc1ccc(C)c(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)c1
InChIInChI=1S/C28H29BrN2/c1-17-7-8-20(4)25(13-17)16-31-28(24-12-10-19(3)22(6)15-24)26(29)27(30-31)23-11-9-18(2)21(5)14-23/h7-15H,16H2,1-6H3
InChIKeyOIHJOMPDMPXZAQ-UHFFFAOYSA-N
XLogP7.88
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.46
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole?
The IUPAC name of 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole (CID 17025643) is 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole?
The canonical SMILES for 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole is Cc1ccc(C)c(Cn2nc(-c3ccc(C)c(C)c3)c(Br)c2-c2ccc(C)c(C)c2)c1.
What is the InChIKey of 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole?
The InChIKey is OIHJOMPDMPXZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrN2/c1-17-7-8-20(4)25(13-17)16-31-28(24-12-10-19(3)22(6)15-24)26(29)27(30-31)23-11-9-18(2)21(5)14-23/h7-15H,16H2,1-6H3.
What are the key properties of 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole?
4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole has a molecular weight of 473.46 g/mol, XLogP of 7.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole is sourced from PubChem (CID 17025643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).