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

C27H21FN4O2 — CID 23449879

IUPAC1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
SMILESCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n1Cc1ccccc1
InChIInChI=1S/C27H21FN4O2/c1-31-26(33)24(20-12-14-21(28)15-13-20)25(32(31)18-19-8-4-2-5-9-19)23-16-17-29-27(30-23)34-22-10-6-3-7-11-22/h2-17H,18H2,1H3
InChIKeyQAYKOTAYUJLWRJ-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.29
Rot. Bonds6

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

1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one (PubChem CID 23449879) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one.

Molecular Properties

Compound Name1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
PubChem CID23449879
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one
SMILESCn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n1Cc1ccccc1
InChIInChI=1S/C27H21FN4O2/c1-31-26(33)24(20-12-14-21(28)15-13-20)25(32(31)18-19-8-4-2-5-9-19)23-16-17-29-27(30-23)34-22-10-6-3-7-11-22/h2-17H,18H2,1H3
InChIKeyQAYKOTAYUJLWRJ-UHFFFAOYSA-N
XLogP5.29
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
The IUPAC name of 1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one (CID 23449879) is 1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one.
What is the SMILES notation for 1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
The canonical SMILES for 1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one is Cn1c(=O)c(-c2ccc(F)cc2)c(-c2ccnc(Oc3ccccc3)n2)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
The InChIKey is QAYKOTAYUJLWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-31-26(33)24(20-12-14-21(28)15-13-20)25(32(31)18-19-8-4-2-5-9-19)23-16-17-29-27(30-23)34-22-10-6-3-7-11-22/h2-17H,18H2,1H3.
What are the key properties of 1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one?
1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one has a molecular weight of 452.49 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-fluorophenyl)-2-methyl-5-(2-phenoxypyrimidin-4-yl)pyrazol-3-one is sourced from PubChem (CID 23449879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).