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

C24H17FN2O2 — CID 57392482

IUPAC(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(O)cc1
InChIInChI=1S/C24H17FN2O2/c25-20-11-6-18(7-12-20)24-19(16-27(26-24)21-4-2-1-3-5-21)10-15-23(29)17-8-13-22(28)14-9-17/h1-16,28H/b15-10+
InChIKeySZWPMGNDHOUBOC-XNTDXEJSSA-N
MW384.41 g/mol
LogP5.28
Rot. Bonds5

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

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 57392482) has the molecular formula C24H17FN2O2 and a molecular weight of 384.41 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
PubChem CID57392482
Molecular FormulaC24H17FN2O2
Molecular Weight384.41 g/mol
Exact Mass384.13
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(O)cc1
InChIInChI=1S/C24H17FN2O2/c25-20-11-6-18(7-12-20)24-19(16-27(26-24)21-4-2-1-3-5-21)10-15-23(29)17-8-13-22(28)14-9-17/h1-16,28H/b15-10+
InChIKeySZWPMGNDHOUBOC-XNTDXEJSSA-N
XLogP5.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.41
LogP ≤ 55.28
H-Bond Donors ≤ 51
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-(4-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one (CID 57392482) is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccc(O)cc1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is SZWPMGNDHOUBOC-XNTDXEJSSA-N. The full InChI is InChI=1S/C24H17FN2O2/c25-20-11-6-18(7-12-20)24-19(16-27(26-24)21-4-2-1-3-5-21)10-15-23(29)17-8-13-22(28)14-9-17/h1-16,28H/b15-10+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one?
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 384.41 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 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-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 57392482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).