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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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).