4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one

C23H21FN4O3 — CID 23449956

IUPAC4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
SMILESCOCCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n1C
InChIInChI=1S/C23H21FN4O3/c1-27-21(19-12-13-25-23(26-19)31-18-6-4-3-5-7-18)20(16-8-10-17(24)11-9-16)22(29)28(27)14-15-30-2/h3-13H,14-15H2,1-2H3
InChIKeyFKHSUMGQRORAQL-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.89
Rot. Bonds7

About 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one

4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one (PubChem CID 23449956) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
PubChem CID23449956
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
SMILESCOCCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n1C
InChIInChI=1S/C23H21FN4O3/c1-27-21(19-12-13-25-23(26-19)31-18-6-4-3-5-7-18)20(16-8-10-17(24)11-9-16)22(29)28(27)14-15-30-2/h3-13H,14-15H2,1-2H3
InChIKeyFKHSUMGQRORAQL-UHFFFAOYSA-N
XLogP3.89
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one (CID 23449956) is 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one is COCCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n1C.
What is the InChIKey of 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
The InChIKey is FKHSUMGQRORAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-27-21(19-12-13-25-23(26-19)31-18-6-4-3-5-7-18)20(16-8-10-17(24)11-9-16)22(29)28(27)14-15-30-2/h3-13H,14-15H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one has a molecular weight of 420.44 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(2-methoxyethyl)-1-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one is sourced from PubChem (CID 23449956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).