1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C28H31N3O — CID 58207087

IUPAC1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2cc(-c3ccc(C(C)(C)C)cc3)n3nccc3n2)cc1
InChIInChI=1S/C28H31N3O/c1-27(2,3)21-11-7-19(8-12-21)24-17-23(30-26-15-16-29-31(24)26)18-25(32)20-9-13-22(14-10-20)28(4,5)6/h7-17H,18H2,1-6H3
InChIKeyZAFCHMIDMZDPCC-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.42
Rot. Bonds4

About 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207087) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID58207087
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(C)c1ccc(C(=O)Cc2cc(-c3ccc(C(C)(C)C)cc3)n3nccc3n2)cc1
InChIInChI=1S/C28H31N3O/c1-27(2,3)21-11-7-19(8-12-21)24-17-23(30-26-15-16-29-31(24)26)18-25(32)20-9-13-22(14-10-20)28(4,5)6/h7-17H,18H2,1-6H3
InChIKeyZAFCHMIDMZDPCC-UHFFFAOYSA-N
XLogP6.42
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207087) is 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(C)(C)c1ccc(C(=O)Cc2cc(-c3ccc(C(C)(C)C)cc3)n3nccc3n2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is ZAFCHMIDMZDPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-27(2,3)21-11-7-19(8-12-21)24-17-23(30-26-15-16-29-31(24)26)18-25(32)20-9-13-22(14-10-20)28(4,5)6/h7-17H,18H2,1-6H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 425.58 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[7-(4-tert-butylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).