2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C25H24FN3O3 — CID 56524591

IUPAC2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CNc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C25H24FN3O3/c1-31-20-11-8-18(9-12-20)23-15-22(17-6-4-3-5-7-17)28-29(23)25(30)16-27-19-10-13-24(32-2)21(26)14-19/h3-14,23,27H,15-16H2,1-2H3
InChIKeyPFWHMIPBCHEFEM-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.63
Rot. Bonds7

About 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 56524591) has the molecular formula C25H24FN3O3 and a molecular weight of 433.48 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID56524591
Molecular FormulaC25H24FN3O3
Molecular Weight433.48 g/mol
Exact Mass433.18
IUPAC Name2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CNc2ccc(OC)c(F)c2)cc1
InChIInChI=1S/C25H24FN3O3/c1-31-20-11-8-18(9-12-20)23-15-22(17-6-4-3-5-7-17)28-29(23)25(30)16-27-19-10-13-24(32-2)21(26)14-19/h3-14,23,27H,15-16H2,1-2H3
InChIKeyPFWHMIPBCHEFEM-UHFFFAOYSA-N
XLogP4.63
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
2-(3,4-difluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 18284938
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
2-(2-acetyl-4-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112774669
2-(3-fluorophenoxy)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4520513
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 41132580
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
N-[(4-methoxyphenyl)methyl]-4-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanamide
CID 25413145
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898611
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488358

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 56524591) is 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)CNc2ccc(OC)c(F)c2)cc1.
What is the InChIKey of 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is PFWHMIPBCHEFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O3/c1-31-20-11-8-18(9-12-20)23-15-22(17-6-4-3-5-7-17)28-29(23)25(30)16-27-19-10-13-24(32-2)21(26)14-19/h3-14,23,27H,15-16H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 433.48 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyanilino)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 56524591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).