(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one

C22H21FN2O — CID 139194107

IUPAC(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1cc(-c2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C22H21FN2O/c1-2-3-9-21(26)15-14-20-16-22(17-10-12-18(23)13-11-17)24-25(20)19-7-5-4-6-8-19/h4-8,10-16H,2-3,9H2,1H3/b15-14+
InChIKeyBEPCAMTUQCBWLT-CCEZHUSRSA-N
MW348.42 g/mol
LogP5.45
Rot. Bonds7

About (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one

(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one (PubChem CID 139194107) has the molecular formula C22H21FN2O and a molecular weight of 348.42 g/mol. Its IUPAC name is (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one
PubChem CID139194107
Molecular FormulaC22H21FN2O
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one
SMILESCCCCC(=O)/C=C/c1cc(-c2ccc(F)cc2)nn1-c1ccccc1
InChIInChI=1S/C22H21FN2O/c1-2-3-9-21(26)15-14-20-16-22(17-10-12-18(23)13-11-17)24-25(20)19-7-5-4-6-8-19/h4-8,10-16H,2-3,9H2,1H3/b15-14+
InChIKeyBEPCAMTUQCBWLT-CCEZHUSRSA-N
XLogP5.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.45
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

N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylhexanamide
CID 3524886
3-(4-fluorophenyl)-1,5-diphenylpyrazole
CID 14978147
3-(4-fluorophenyl)-1-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 812159
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-4-fluoro-N-propylbenzamide
CID 42732051
4-fluoro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46087927
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-pentylcyclopentanecarboxamide
CID 3476265
N'-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-N-pentylpentanediamide
CID 4543622
N-butyl-2-chloro-N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]propanamide
CID 42732632
N-(1-phenyl-3-pyridin-4-ylpyrazol-5-yl)butanamide
CID 134800103
3-(4-fluorophenyl)-1-phenyl-5-propylpyrazole-4-carboxylic acid
CID 3796959
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propylprop-2-enamide
CID 3969664
2-[[2-[[3-(4-butylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]amino]-N-methylacetamide
CID 8772360

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one?
The IUPAC name of (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one (CID 139194107) is (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one.
What is the SMILES notation for (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one?
The canonical SMILES for (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one is CCCCC(=O)/C=C/c1cc(-c2ccc(F)cc2)nn1-c1ccccc1.
What is the InChIKey of (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one?
The InChIKey is BEPCAMTUQCBWLT-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H21FN2O/c1-2-3-9-21(26)15-14-20-16-22(17-10-12-18(23)13-11-17)24-25(20)19-7-5-4-6-8-19/h4-8,10-16H,2-3,9H2,1H3/b15-14+.
What are the key properties of (E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one?
(E)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-5-yl]hept-1-en-3-one has a molecular weight of 348.42 g/mol, XLogP of 5.45, 7 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-5-yl]hept-1-en-3-one is sourced from PubChem (CID 139194107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).