1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one

C25H24FN3O — CID 163264234

IUPAC1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCC(C)C(=O)c2cc3nccc(-c4ccc(F)c(C)c4)n3n2)cc1
InChIInChI=1S/C25H24FN3O/c1-16-4-7-19(8-5-16)9-6-17(2)25(30)22-15-24-27-13-12-23(29(24)28-22)20-10-11-21(26)18(3)14-20/h4-5,7-8,10-15,17H,6,9H2,1-3H3
InChIKeyWDAZWVFUCVRRLL-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.60
Rot. Bonds6

About 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one

1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one (PubChem CID 163264234) has the molecular formula C25H24FN3O and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one
PubChem CID163264234
Molecular FormulaC25H24FN3O
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCC(C)C(=O)c2cc3nccc(-c4ccc(F)c(C)c4)n3n2)cc1
InChIInChI=1S/C25H24FN3O/c1-16-4-7-19(8-5-16)9-6-17(2)25(30)22-15-24-27-13-12-23(29(24)28-22)20-10-11-21(26)18(3)14-20/h4-5,7-8,10-15,17H,6,9H2,1-3H3
InChIKeyWDAZWVFUCVRRLL-UHFFFAOYSA-N
XLogP5.60
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one?
The IUPAC name of 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one (CID 163264234) is 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one?
The canonical SMILES for 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one is Cc1ccc(CCC(C)C(=O)c2cc3nccc(-c4ccc(F)c(C)c4)n3n2)cc1.
What is the InChIKey of 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one?
The InChIKey is WDAZWVFUCVRRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O/c1-16-4-7-19(8-5-16)9-6-17(2)25(30)22-15-24-27-13-12-23(29(24)28-22)20-10-11-21(26)18(3)14-20/h4-5,7-8,10-15,17H,6,9H2,1-3H3.
What are the key properties of 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one?
1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one has a molecular weight of 401.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-fluoro-3-methylphenyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-methyl-4-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 163264234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).