(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one

C22H15FN2OS — CID 6286694

IUPAC(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H15FN2OS/c23-18-11-8-16(9-12-18)22-17(10-13-20(26)21-7-4-14-27-21)15-25(24-22)19-5-2-1-3-6-19/h1-15H/b13-10+
InChIKeyBVHGJVHMTVSFEJ-JLHYYAGUSA-N
MW374.44 g/mol
LogP5.64
Rot. Bonds5

About (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 6286694) has the molecular formula C22H15FN2OS and a molecular weight of 374.44 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one
PubChem CID6286694
Molecular FormulaC22H15FN2OS
Molecular Weight374.44 g/mol
Exact Mass374.09
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C22H15FN2OS/c23-18-11-8-16(9-12-18)22-17(10-13-20(26)21-7-4-14-27-21)15-25(24-22)19-5-2-1-3-6-19/h1-15H/b13-10+
InChIKeyBVHGJVHMTVSFEJ-JLHYYAGUSA-N
XLogP5.64
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 55.64
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-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one (CID 6286694) is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccs1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is BVHGJVHMTVSFEJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H15FN2OS/c23-18-11-8-16(9-12-18)22-17(10-13-20(26)21-7-4-14-27-21)15-25(24-22)19-5-2-1-3-6-19/h1-15H/b13-10+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one?
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 374.44 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 6286694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).