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

C19H15FN2O — CID 172636168

IUPAC(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O/c1-2-6-18(23)17-13-22(16-7-4-3-5-8-16)21-19(17)14-9-11-15(20)12-10-14/h2-13H,1H3/b6-2+
InChIKeyPJPZQBSGIVFMBL-QHHAFSJGSA-N
MW306.34 g/mol
LogP4.44
Rot. Bonds4

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

(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one (PubChem CID 172636168) has the molecular formula C19H15FN2O and a molecular weight of 306.34 g/mol. Its IUPAC name is (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one
PubChem CID172636168
Molecular FormulaC19H15FN2O
Molecular Weight306.34 g/mol
Exact Mass306.12
IUPAC Name(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one
SMILESC/C=C/C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O/c1-2-6-18(23)17-13-22(16-7-4-3-5-8-16)21-19(17)14-9-11-15(20)12-10-14/h2-13H,1H3/b6-2+
InChIKeyPJPZQBSGIVFMBL-QHHAFSJGSA-N
XLogP4.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Fluxapyroxad
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1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carbaldehyde
CID 877236
2-(1H-pyrazol-1-yl)benzaldehyde
CID 965866
1,3-Diphenyl-1H-pyrazole-4-carboxaldehyde
CID 555820
N4-(4-fluorophenyl)-1-phenyl-5-propyl-1H-pyrazole-4-carboxamide
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3-(2,4-dimethylbenzoyl)-1-(4-fluorobenzoyl)-1H-pyrazole
CID 680939
1-benzyl-3-(4-methylphenyl)-1H-pyrazole-4-carbaldehyde
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1-(4-Chlorophenyl)-3-phenyl-1H-pyrazole-4-carboxaldehyde
CID 3775241
1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one
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CID 11565393

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one (CID 172636168) is (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one is C/C=C/C(=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one?
The InChIKey is PJPZQBSGIVFMBL-QHHAFSJGSA-N. The full InChI is InChI=1S/C19H15FN2O/c1-2-6-18(23)17-13-22(16-7-4-3-5-8-16)21-19(17)14-9-11-15(20)12-10-14/h2-13H,1H3/b6-2+.
What are the key properties of (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one?
(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one has a molecular weight of 306.34 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]but-2-en-1-one is sourced from PubChem (CID 172636168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).