4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one

C21H17FN4O2 — CID 10150429

IUPAC4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
SMILESCn1c(-c2ccnc(Oc3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C21H17FN4O2/c1-25-19(18(20(27)26(25)2)14-8-10-15(22)11-9-14)17-12-13-23-21(24-17)28-16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyCPBQUSSRJZTGLM-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.78
Rot. Bonds4

About 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one

4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one (PubChem CID 10150429) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
PubChem CID10150429
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
SMILESCn1c(-c2ccnc(Oc3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C21H17FN4O2/c1-25-19(18(20(27)26(25)2)14-8-10-15(22)11-9-14)17-12-13-23-21(24-17)28-16-6-4-3-5-7-16/h3-13H,1-2H3
InChIKeyCPBQUSSRJZTGLM-UHFFFAOYSA-N
XLogP3.78
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one (CID 10150429) is 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one is Cn1c(-c2ccnc(Oc3ccccc3)n2)c(-c2ccc(F)cc2)c(=O)n1C.
What is the InChIKey of 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
The InChIKey is CPBQUSSRJZTGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-25-19(18(20(27)26(25)2)14-8-10-15(22)11-9-14)17-12-13-23-21(24-17)28-16-6-4-3-5-7-16/h3-13H,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
4-(4-fluorophenyl)-1,2-dimethyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one has a molecular weight of 376.39 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 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-phenoxypyrimidin-4-yl)pyrazol-3-one is sourced from PubChem (CID 10150429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).