4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one

C23H22FN5O — CID 10309728

IUPAC4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
SMILESCC(Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2C)n1)c1ccccc1
InChIInChI=1S/C23H22FN5O/c1-15(16-7-5-4-6-8-16)26-23-25-14-13-19(27-23)21-20(22(30)29(3)28(21)2)17-9-11-18(24)12-10-17/h4-15H,1-3H3,(H,25,26,27)
InChIKeyBULLPLUFYNDPOJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.16
Rot. Bonds5

About 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one

4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one (PubChem CID 10309728) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
PubChem CID10309728
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
SMILESCC(Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2C)n1)c1ccccc1
InChIInChI=1S/C23H22FN5O/c1-15(16-7-5-4-6-8-16)26-23-25-14-13-19(27-23)21-20(22(30)29(3)28(21)2)17-9-11-18(24)12-10-17/h4-15H,1-3H3,(H,25,26,27)
InChIKeyBULLPLUFYNDPOJ-UHFFFAOYSA-N
XLogP4.16
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-fluorophenyl)-1-methyl-2-(1-methylpiperidin-4-yl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]pyrazol-3-one;(1S)-1-phenylethanamine
CID 91422675
4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 162424582
4-[5-(4-fluorophenyl)-3-(3,3,3-trifluoropropyl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;sulfane
CID 163562723
2-(dimethylamino)-6-(4-fluorophenyl)-7-(2-methylsulfonylpyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;2-(dimethylamino)-6-(4-fluorophenyl)-7-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one;methane;(1S)-1-phenylethanamine
CID 158085254
methyl 4-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]benzoate
CID 10117476
4-[4-(4-fluorophenyl)-2-pyridin-4-yl-1,3-oxazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 18515969
4-[[4-(4-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazol-1-yl]methyl]benzamide
CID 44568361
4-[5-(4-fluorophenyl)-3-(oxolan-3-yl)triazol-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22675213
4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one
CID 23449901
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 22486148
4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one
CID 10173435
2-(4-fluorophenyl)-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazole-4-carbaldehyde
CID 59070938

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one (CID 10309728) is 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one is CC(Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2C)n1)c1ccccc1.
What is the InChIKey of 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one?
The InChIKey is BULLPLUFYNDPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-15(16-7-5-4-6-8-16)26-23-25-14-13-19(27-23)21-20(22(30)29(3)28(21)2)17-9-11-18(24)12-10-17/h4-15H,1-3H3,(H,25,26,27).
What are the key properties of 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one?
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one has a molecular weight of 403.46 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one is sourced from PubChem (CID 10309728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).