4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole

C25H23BrN2O — CID 19586803

IUPAC4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
SMILESCOc1ccc(Cn2nc(-c3ccc(C)cc3)c(Br)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23BrN2O/c1-17-4-10-20(11-5-17)24-23(26)25(21-12-6-18(2)7-13-21)28(27-24)16-19-8-14-22(29-3)15-9-19/h4-15H,16H2,1-3H3
InChIKeyBUUAKDQSQYBSLR-UHFFFAOYSA-N
MW447.38 g/mol
LogP6.65
Rot. Bonds5

About 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole

4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole (PubChem CID 19586803) has the molecular formula C25H23BrN2O and a molecular weight of 447.38 g/mol. Its IUPAC name is 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
PubChem CID19586803
Molecular FormulaC25H23BrN2O
Molecular Weight447.38 g/mol
Exact Mass446.10
IUPAC Name4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
SMILESCOc1ccc(Cn2nc(-c3ccc(C)cc3)c(Br)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H23BrN2O/c1-17-4-10-20(11-5-17)24-23(26)25(21-12-6-18(2)7-13-21)28(27-24)16-19-8-14-22(29-3)15-9-19/h4-15H,16H2,1-3H3
InChIKeyBUUAKDQSQYBSLR-UHFFFAOYSA-N
XLogP6.65
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole?
The IUPAC name of 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole (CID 19586803) is 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole?
The canonical SMILES for 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole is COc1ccc(Cn2nc(-c3ccc(C)cc3)c(Br)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole?
The InChIKey is BUUAKDQSQYBSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O/c1-17-4-10-20(11-5-17)24-23(26)25(21-12-6-18(2)7-13-21)28(27-24)16-19-8-14-22(29-3)15-9-19/h4-15H,16H2,1-3H3.
What are the key properties of 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole?
4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole has a molecular weight of 447.38 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole is sourced from PubChem (CID 19586803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).