1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole

C21H21BrN2O — CID 72703501

IUPAC1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole
SMILESCc1cnn(CC/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C21H21BrN2O/c1-17-14-23-24(15-17)13-3-2-4-18-7-11-21(12-8-18)25-16-19-5-9-20(22)10-6-19/h2,4-12,14-15H,3,13,16H2,1H3/b4-2+
InChIKeyZEWNOUGXWRVAKP-DUXPYHPUSA-N
MW397.32 g/mol
LogP5.64
Rot. Bonds7

About 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole

1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole (PubChem CID 72703501) has the molecular formula C21H21BrN2O and a molecular weight of 397.32 g/mol. Its IUPAC name is 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole.

Molecular Properties

Compound Name1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole
PubChem CID72703501
Molecular FormulaC21H21BrN2O
Molecular Weight397.32 g/mol
Exact Mass396.08
IUPAC Name1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole
SMILESCc1cnn(CC/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C21H21BrN2O/c1-17-14-23-24(15-17)13-3-2-4-18-7-11-21(12-8-18)25-16-19-5-9-20(22)10-6-19/h2,4-12,14-15H,3,13,16H2,1H3/b4-2+
InChIKeyZEWNOUGXWRVAKP-DUXPYHPUSA-N
XLogP5.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole?
The IUPAC name of 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole (CID 72703501) is 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole.
What is the SMILES notation for 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole?
The canonical SMILES for 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole is Cc1cnn(CC/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)c1.
What is the InChIKey of 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole?
The InChIKey is ZEWNOUGXWRVAKP-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H21BrN2O/c1-17-14-23-24(15-17)13-3-2-4-18-7-11-21(12-8-18)25-16-19-5-9-20(22)10-6-19/h2,4-12,14-15H,3,13,16H2,1H3/b4-2+.
What are the key properties of 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole?
1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole has a molecular weight of 397.32 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-[4-[(4-bromophenyl)methoxy]phenyl]but-3-enyl]-4-methylpyrazole is sourced from PubChem (CID 72703501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).