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

C22H15ClN2O2S — CID 167713600

IUPAC(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)c1ccccc1O
InChIInChI=1S/C22H15ClN2O2S/c23-21-13-12-20(28-21)22-15(14-25(24-22)16-6-2-1-3-7-16)10-11-19(27)17-8-4-5-9-18(17)26/h1-14,26H/b11-10+
InChIKeyVKEFGOKESKFWNQ-ZHACJKMWSA-N
MW406.89 g/mol
LogP5.86
Rot. Bonds5

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

(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one (PubChem CID 167713600) has the molecular formula C22H15ClN2O2S and a molecular weight of 406.89 g/mol. Its IUPAC name is (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
PubChem CID167713600
Molecular FormulaC22H15ClN2O2S
Molecular Weight406.89 g/mol
Exact Mass406.05
IUPAC Name(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)c1ccccc1O
InChIInChI=1S/C22H15ClN2O2S/c23-21-13-12-20(28-21)22-15(14-25(24-22)16-6-2-1-3-7-16)10-11-19(27)17-8-4-5-9-18(17)26/h1-14,26H/b11-10+
InChIKeyVKEFGOKESKFWNQ-ZHACJKMWSA-N
XLogP5.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one (CID 167713600) is (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)c1ccccc1O.
What is the InChIKey of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is VKEFGOKESKFWNQ-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H15ClN2O2S/c23-21-13-12-20(28-21)22-15(14-25(24-22)16-6-2-1-3-7-16)10-11-19(27)17-8-4-5-9-18(17)26/h1-14,26H/b11-10+.
What are the key properties of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 406.89 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-1-(2-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 167713600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).