1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole

C20H21BrN2O — CID 141397897

IUPAC1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1OCc1ccccc1Br
InChIInChI=1S/C20H21BrN2O/c1-13-11-18(23-16(4)14(2)15(3)22-23)9-10-20(13)24-12-17-7-5-6-8-19(17)21/h5-11H,12H2,1-4H3
InChIKeyKBBOWKYMYMCFFN-UHFFFAOYSA-N
MW385.31 g/mol
LogP5.45
Rot. Bonds4

About 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole

1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole (PubChem CID 141397897) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole.

Molecular Properties

Compound Name1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole
PubChem CID141397897
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole
SMILESCc1cc(-n2nc(C)c(C)c2C)ccc1OCc1ccccc1Br
InChIInChI=1S/C20H21BrN2O/c1-13-11-18(23-16(4)14(2)15(3)22-23)9-10-20(13)24-12-17-7-5-6-8-19(17)21/h5-11H,12H2,1-4H3
InChIKeyKBBOWKYMYMCFFN-UHFFFAOYSA-N
XLogP5.45
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.31
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole?
The IUPAC name of 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole (CID 141397897) is 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole.
What is the SMILES notation for 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole?
The canonical SMILES for 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole is Cc1cc(-n2nc(C)c(C)c2C)ccc1OCc1ccccc1Br.
What is the InChIKey of 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole?
The InChIKey is KBBOWKYMYMCFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O/c1-13-11-18(23-16(4)14(2)15(3)22-23)9-10-20(13)24-12-17-7-5-6-8-19(17)21/h5-11H,12H2,1-4H3.
What are the key properties of 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole?
1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole has a molecular weight of 385.31 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromophenyl)methoxy]-3-methylphenyl]-3,4,5-trimethylpyrazole is sourced from PubChem (CID 141397897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).