3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole

C23H18Br2N2 — CID 19587087

IUPAC3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole
SMILESCc1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1C
InChIInChI=1S/C23H18Br2N2/c1-15-3-12-21(13-16(15)2)27-23(18-6-10-20(25)11-7-18)14-22(26-27)17-4-8-19(24)9-5-17/h3-14H,1-2H3
InChIKeyHMCGUAJMTXTKGJ-UHFFFAOYSA-N
MW482.22 g/mol
LogP7.35
Rot. Bonds3

About 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole

3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole (PubChem CID 19587087) has the molecular formula C23H18Br2N2 and a molecular weight of 482.22 g/mol. Its IUPAC name is 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole.

Molecular Properties

Compound Name3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole
PubChem CID19587087
Molecular FormulaC23H18Br2N2
Molecular Weight482.22 g/mol
Exact Mass479.98
IUPAC Name3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole
SMILESCc1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1C
InChIInChI=1S/C23H18Br2N2/c1-15-3-12-21(13-16(15)2)27-23(18-6-10-20(25)11-7-18)14-22(26-27)17-4-8-19(24)9-5-17/h3-14H,1-2H3
InChIKeyHMCGUAJMTXTKGJ-UHFFFAOYSA-N
XLogP7.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.22
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole?
The IUPAC name of 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole (CID 19587087) is 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole.
What is the SMILES notation for 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole?
The canonical SMILES for 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole is Cc1ccc(-n2nc(-c3ccc(Br)cc3)cc2-c2ccc(Br)cc2)cc1C.
What is the InChIKey of 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole?
The InChIKey is HMCGUAJMTXTKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N2/c1-15-3-12-21(13-16(15)2)27-23(18-6-10-20(25)11-7-18)14-22(26-27)17-4-8-19(24)9-5-17/h3-14H,1-2H3.
What are the key properties of 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole?
3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole has a molecular weight of 482.22 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-bromophenyl)-1-(3,4-dimethylphenyl)pyrazole is sourced from PubChem (CID 19587087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).