3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one

C28H19F3N2O2 — CID 138115726

IUPAC3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2cc3ccc(C(F)(F)F)cc3o2)cc1
InChIInChI=1S/C28H19F3N2O2/c1-18-7-9-19(10-8-18)27-21(17-33(32-27)23-5-3-2-4-6-23)12-14-24(34)26-15-20-11-13-22(28(29,30)31)16-25(20)35-26/h2-17H,1H3
InChIKeyCXLIJJHGSFLSFX-UHFFFAOYSA-N
MW472.47 g/mol
LogP7.51
Rot. Bonds5

About 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one

3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one (PubChem CID 138115726) has the molecular formula C28H19F3N2O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one
PubChem CID138115726
Molecular FormulaC28H19F3N2O2
Molecular Weight472.47 g/mol
Exact Mass472.14
IUPAC Name3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2cc3ccc(C(F)(F)F)cc3o2)cc1
InChIInChI=1S/C28H19F3N2O2/c1-18-7-9-19(10-8-18)27-21(17-33(32-27)23-5-3-2-4-6-23)12-14-24(34)26-15-20-11-13-22(28(29,30)31)16-25(20)35-26/h2-17H,1H3
InChIKeyCXLIJJHGSFLSFX-UHFFFAOYSA-N
XLogP7.51
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 57.51
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 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one?
The IUPAC name of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one (CID 138115726) is 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one?
The canonical SMILES for 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one is Cc1ccc(-c2nn(-c3ccccc3)cc2C=CC(=O)c2cc3ccc(C(F)(F)F)cc3o2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one?
The InChIKey is CXLIJJHGSFLSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O2/c1-18-7-9-19(10-8-18)27-21(17-33(32-27)23-5-3-2-4-6-23)12-14-24(34)26-15-20-11-13-22(28(29,30)31)16-25(20)35-26/h2-17H,1H3.
What are the key properties of 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one?
3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one has a molecular weight of 472.47 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1-[6-(trifluoromethyl)-1-benzofuran-2-yl]prop-2-en-1-one is sourced from PubChem (CID 138115726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).