4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one

C26H23F2N3O3 — CID 152785673

IUPAC4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCOc1ccc(N2N=C(C)C(C(=O)Cc3cccc(C(C)(F)F)c3)C2=O)cc1-c1cccnc1
InChIInChI=1S/C26H23F2N3O3/c1-16-24(22(32)13-17-6-4-8-19(12-17)26(2,27)28)25(33)31(30-16)20-9-10-23(34-3)21(14-20)18-7-5-11-29-15-18/h4-12,14-15,24H,13H2,1-3H3
InChIKeyRWXCIHWPMXYFFI-UHFFFAOYSA-N
MW463.48 g/mol
LogP5.02
Rot. Bonds7

About 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one

4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 152785673) has the molecular formula C26H23F2N3O3 and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID152785673
Molecular FormulaC26H23F2N3O3
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCOc1ccc(N2N=C(C)C(C(=O)Cc3cccc(C(C)(F)F)c3)C2=O)cc1-c1cccnc1
InChIInChI=1S/C26H23F2N3O3/c1-16-24(22(32)13-17-6-4-8-19(12-17)26(2,27)28)25(33)31(30-16)20-9-10-23(34-3)21(14-20)18-7-5-11-29-15-18/h4-12,14-15,24H,13H2,1-3H3
InChIKeyRWXCIHWPMXYFFI-UHFFFAOYSA-N
XLogP5.02
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one
CID 167583003
2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-4H-pyrazol-3-one
CID 162083632
N,N-dimethyl-3-[3-methyl-5-oxo-4-[2-(3-pyrazin-2-ylphenyl)acetyl]-4H-pyrazol-1-yl]benzenesulfonamide
CID 158985545
(4-nitrophenyl) 1-(4-methoxy-3-phenylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylate
CID 163282343
1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443043
N-[3-(1,1-difluoroethyl)phenyl]-5-ethyl-1-[4-(1-fluoroethoxy)-3-pyridin-3-ylphenyl]-3-methylpyrazole-4-carboxamide
CID 155721515
3-[2-methoxy-4-(trifluoromethyl)phenyl]pyridine
CID 46317325
3-(2,5-dimethoxy-4-pyridin-3-ylphenyl)pyridine
CID 156631933
methyl 4-methoxy-3-pyridin-3-ylbenzoate
CID 46317451
1-(3-fluoro-4-methoxyphenyl)-3-pyridin-3-ylpropan-2-one
CID 62620103
3-(2-methoxyphenyl)pyridine
CID 4133297
(4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98196385

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one (CID 152785673) is 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one is COc1ccc(N2N=C(C)C(C(=O)Cc3cccc(C(C)(F)F)c3)C2=O)cc1-c1cccnc1.
What is the InChIKey of 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is RWXCIHWPMXYFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O3/c1-16-24(22(32)13-17-6-4-8-19(12-17)26(2,27)28)25(33)31(30-16)20-9-10-23(34-3)21(14-20)18-7-5-11-29-15-18/h4-12,14-15,24H,13H2,1-3H3.
What are the key properties of 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one?
4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 463.48 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 152785673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).