(E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one

C23H17BrN2OS — CID 6479583

IUPAC(E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)cc1
InChIInChI=1S/C23H17BrN2OS/c1-16-7-9-17(10-8-16)20(27)12-11-18-15-26(19-5-3-2-4-6-19)25-23(18)21-13-14-22(24)28-21/h2-15H,1H3/b12-11+
InChIKeyRGJIQGLNVDXSAC-VAWYXSNFSA-N
MW449.37 g/mol
LogP6.57
Rot. Bonds5

About (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 6479583) has the molecular formula C23H17BrN2OS and a molecular weight of 449.37 g/mol. Its IUPAC name is (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID6479583
Molecular FormulaC23H17BrN2OS
Molecular Weight449.37 g/mol
Exact Mass448.02
IUPAC Name(E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)cc1
InChIInChI=1S/C23H17BrN2OS/c1-16-7-9-17(10-8-16)20(27)12-11-18-15-26(19-5-3-2-4-6-19)25-23(18)21-13-14-22(24)28-21/h2-15H,1H3/b12-11+
InChIKeyRGJIQGLNVDXSAC-VAWYXSNFSA-N
XLogP6.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one (CID 6479583) is (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)s2)cc1.
What is the InChIKey of (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is RGJIQGLNVDXSAC-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H17BrN2OS/c1-16-7-9-17(10-8-16)20(27)12-11-18-15-26(19-5-3-2-4-6-19)25-23(18)21-13-14-22(24)28-21/h2-15H,1H3/b12-11+.
What are the key properties of (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 449.37 g/mol, XLogP of 6.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(5-bromothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 6479583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).