(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one

C25H20FN3O2 — CID 127050794

IUPAC(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN3O2/c1-31-22-13-11-20(12-14-22)27-16-15-24(30)23-17-29(21-5-3-2-4-6-21)28-25(23)18-7-9-19(26)10-8-18/h2-17,27H,1H3/b16-15-
InChIKeyCHIVYXWZAIGRIN-NXVVXOECSA-N
MW413.45 g/mol
LogP5.50
Rot. Bonds7

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

(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one (PubChem CID 127050794) has the molecular formula C25H20FN3O2 and a molecular weight of 413.45 g/mol. Its IUPAC name is (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one
PubChem CID127050794
Molecular FormulaC25H20FN3O2
Molecular Weight413.45 g/mol
Exact Mass413.15
IUPAC Name(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one
SMILESCOc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C25H20FN3O2/c1-31-22-13-11-20(12-14-22)27-16-15-24(30)23-17-29(21-5-3-2-4-6-21)28-25(23)18-7-9-19(26)10-8-18/h2-17,27H,1H3/b16-15-
InChIKeyCHIVYXWZAIGRIN-NXVVXOECSA-N
XLogP5.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.50
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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Related Compounds

(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-fluoroanilino)prop-2-en-1-one
CID 127049539
(Z)-1-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-3-(3,4,5-trimethoxyanilino)prop-2-en-1-one
CID 127052009
(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one
CID 127049542
(E)-3-(dimethylamino)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 15870546
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
1-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 18226016
N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55344475
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
N-(4-methoxyphenyl)-3-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
CID 70694214
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70687976
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 120657857
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one?
The IUPAC name of (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one (CID 127050794) is (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one is COc1ccc(N/C=C\C(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one?
The InChIKey is CHIVYXWZAIGRIN-NXVVXOECSA-N. The full InChI is InChI=1S/C25H20FN3O2/c1-31-22-13-11-20(12-14-22)27-16-15-24(30)23-17-29(21-5-3-2-4-6-21)28-25(23)18-7-9-19(26)10-8-18/h2-17,27H,1H3/b16-15-.
What are the key properties of (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one?
(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one has a molecular weight of 413.45 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 127050794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).