4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one

C26H23BrN2O — CID 102109455

IUPAC4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1(C/C=C/c1cccc(Br)c1)Cc1ccccc1
InChIInChI=1S/C26H23BrN2O/c1-20-26(19-22-10-4-2-5-11-22,17-9-13-21-12-8-14-23(27)18-21)25(30)29(28-20)24-15-6-3-7-16-24/h2-16,18H,17,19H2,1H3/b13-9+
InChIKeyHHUDGVVFZSVHAC-UKTHLTGXSA-N
MW459.39 g/mol
LogP6.50
Rot. Bonds6

About 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one

4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 102109455) has the molecular formula C26H23BrN2O and a molecular weight of 459.39 g/mol. Its IUPAC name is 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one
PubChem CID102109455
Molecular FormulaC26H23BrN2O
Molecular Weight459.39 g/mol
Exact Mass458.10
IUPAC Name4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1(C/C=C/c1cccc(Br)c1)Cc1ccccc1
InChIInChI=1S/C26H23BrN2O/c1-20-26(19-22-10-4-2-5-11-22,17-9-13-21-12-8-14-23(27)18-21)25(30)29(28-20)24-15-6-3-7-16-24/h2-16,18H,17,19H2,1H3/b13-9+
InChIKeyHHUDGVVFZSVHAC-UKTHLTGXSA-N
XLogP6.50
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one (CID 102109455) is 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1(C/C=C/c1cccc(Br)c1)Cc1ccccc1.
What is the InChIKey of 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is HHUDGVVFZSVHAC-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H23BrN2O/c1-20-26(19-22-10-4-2-5-11-22,17-9-13-21-12-8-14-23(27)18-21)25(30)29(28-20)24-15-6-3-7-16-24/h2-16,18H,17,19H2,1H3/b13-9+.
What are the key properties of 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one?
4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 459.39 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-[(E)-3-(3-bromophenyl)prop-2-enyl]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 102109455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).