(E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one

C22H15ClN2OS — CID 6187972

IUPAC(E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2OS/c23-18-11-8-16(9-12-18)20(26)13-10-17-15-25(19-5-2-1-3-6-19)24-22(17)21-7-4-14-27-21/h1-15H/b13-10+
InChIKeyTYOHOUSPCQVYAY-JLHYYAGUSA-N
MW390.90 g/mol
LogP6.15
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 6187972) has the molecular formula C22H15ClN2OS and a molecular weight of 390.90 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
PubChem CID6187972
Molecular FormulaC22H15ClN2OS
Molecular Weight390.90 g/mol
Exact Mass390.06
IUPAC Name(E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2OS/c23-18-11-8-16(9-12-18)20(26)13-10-17-15-25(19-5-2-1-3-6-19)24-22(17)21-7-4-14-27-21/h1-15H/b13-10+
InChIKeyTYOHOUSPCQVYAY-JLHYYAGUSA-N
XLogP6.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.90
LogP ≤ 56.15
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)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one (CID 6187972) is (E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is TYOHOUSPCQVYAY-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H15ClN2OS/c23-18-11-8-16(9-12-18)20(26)13-10-17-15-25(19-5-2-1-3-6-19)24-22(17)21-7-4-14-27-21/h1-15H/b13-10+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 390.90 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 6187972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).