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

Analyze 4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]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-(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).