4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one

C25H22F2N4O2 — CID 167583003

IUPAC4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one
SMILESCCC(F)(F)c1cccc(CC(=O)C2C(=O)N(c3cccc(-c4ccncn4)c3)N=C2C)c1
InChIInChI=1S/C25H22F2N4O2/c1-3-25(26,27)19-8-4-6-17(12-19)13-22(32)23-16(2)30-31(24(23)33)20-9-5-7-18(14-20)21-10-11-28-15-29-21/h4-12,14-15,23H,3,13H2,1-2H3
InChIKeyHKVBDVVOAVOREL-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.80
Rot. Bonds7

About 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one

4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one (PubChem CID 167583003) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one
PubChem CID167583003
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one
SMILESCCC(F)(F)c1cccc(CC(=O)C2C(=O)N(c3cccc(-c4ccncn4)c3)N=C2C)c1
InChIInChI=1S/C25H22F2N4O2/c1-3-25(26,27)19-8-4-6-17(12-19)13-22(32)23-16(2)30-31(24(23)33)20-9-5-7-18(14-20)21-10-11-28-15-29-21/h4-12,14-15,23H,3,13H2,1-2H3
InChIKeyHKVBDVVOAVOREL-UHFFFAOYSA-N
XLogP4.80
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one (CID 167583003) is 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one is CCC(F)(F)c1cccc(CC(=O)C2C(=O)N(c3cccc(-c4ccncn4)c3)N=C2C)c1.
What is the InChIKey of 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one?
The InChIKey is HKVBDVVOAVOREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-3-25(26,27)19-8-4-6-17(12-19)13-22(32)23-16(2)30-31(24(23)33)20-9-5-7-18(14-20)21-10-11-28-15-29-21/h4-12,14-15,23H,3,13H2,1-2H3.
What are the key properties of 4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one?
4-[2-[3-(1,1-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one has a molecular weight of 448.47 g/mol, XLogP of 4.80, 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-difluoropropyl)phenyl]acetyl]-5-methyl-2-(3-pyrimidin-4-ylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 167583003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).