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'}

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Related Compounds

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
4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-(4-methoxy-3-pyridin-3-ylphenyl)-5-methyl-4H-pyrazol-3-one
CID 152785673
N,N-dimethyl-3-[3-methyl-5-oxo-4-[2-(3-pyrazin-2-ylphenyl)acetyl]-4H-pyrazol-1-yl]benzenesulfonamide
CID 158985545
4-[2-[3-(1,1-difluoroethyl)phenyl]acetyl]-2-[4-(difluoromethoxy)-3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-methyl-4H-pyrazol-3-one
CID 152891209
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-(5-methyl-1,3-oxazol-2-yl)phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443002
5-methyl-2-phenyl-4-(2-pyridin-2-ylacetyl)-4H-pyrazol-3-one
CID 159568575
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
(4R)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577604
(4S)-4-butanoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 124577603
N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide
CID 139433247
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443205
5-[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]-2-phenyl-4-(2-phenylacetyl)-4H-pyrazol-3-one
CID 101411519

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).