1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole

C24H21BrN2O2 — CID 19586324

IUPAC1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c(-c3ccc(OC)cc3)c2Br)cc1
InChIInChI=1S/C24H21BrN2O2/c1-28-20-12-8-18(9-13-20)23-22(25)24(19-10-14-21(29-2)15-11-19)27(26-23)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3
InChIKeyLCDGBJUXMHYMBP-UHFFFAOYSA-N
MW449.35 g/mol
LogP6.05
Rot. Bonds6

About 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole

1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole (PubChem CID 19586324) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
PubChem CID19586324
Molecular FormulaC24H21BrN2O2
Molecular Weight449.35 g/mol
Exact Mass448.08
IUPAC Name1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c(-c3ccc(OC)cc3)c2Br)cc1
InChIInChI=1S/C24H21BrN2O2/c1-28-20-12-8-18(9-13-20)23-22(25)24(19-10-14-21(29-2)15-11-19)27(26-23)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3
InChIKeyLCDGBJUXMHYMBP-UHFFFAOYSA-N
XLogP6.05
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole?
The IUPAC name of 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole (CID 19586324) is 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole.
What is the SMILES notation for 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole?
The canonical SMILES for 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole is COc1ccc(-c2nn(Cc3ccccc3)c(-c3ccc(OC)cc3)c2Br)cc1.
What is the InChIKey of 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole?
The InChIKey is LCDGBJUXMHYMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O2/c1-28-20-12-8-18(9-13-20)23-22(25)24(19-10-14-21(29-2)15-11-19)27(26-23)16-17-6-4-3-5-7-17/h3-15H,16H2,1-2H3.
What are the key properties of 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole?
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole has a molecular weight of 449.35 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole is sourced from PubChem (CID 19586324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).