1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C25H23N3O2 — CID 58207171

IUPAC1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(O)c1ccc(C(=O)Cc2cc(/C=C/c3ccccc3)n3nccc3n2)cc1
InChIInChI=1S/C25H23N3O2/c1-25(2,30)20-11-9-19(10-12-20)23(29)17-21-16-22(28-24(27-21)14-15-26-28)13-8-18-6-4-3-5-7-18/h3-16,30H,17H2,1-2H3/b13-8+
InChIKeyXYKBVFILQRDGDT-MDWZMJQESA-N
MW397.48 g/mol
LogP4.55
Rot. Bonds6

About 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207171) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID58207171
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(C)(O)c1ccc(C(=O)Cc2cc(/C=C/c3ccccc3)n3nccc3n2)cc1
InChIInChI=1S/C25H23N3O2/c1-25(2,30)20-11-9-19(10-12-20)23(29)17-21-16-22(28-24(27-21)14-15-26-28)13-8-18-6-4-3-5-7-18/h3-16,30H,17H2,1-2H3/b13-8+
InChIKeyXYKBVFILQRDGDT-MDWZMJQESA-N
XLogP4.55
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207171) is 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(C)(O)c1ccc(C(=O)Cc2cc(/C=C/c3ccccc3)n3nccc3n2)cc1.
What is the InChIKey of 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is XYKBVFILQRDGDT-MDWZMJQESA-N. The full InChI is InChI=1S/C25H23N3O2/c1-25(2,30)20-11-9-19(10-12-20)23(29)17-21-16-22(28-24(27-21)14-15-26-28)13-8-18-6-4-3-5-7-18/h3-16,30H,17H2,1-2H3/b13-8+.
What are the key properties of 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxypropan-2-yl)phenyl]-2-[7-[(E)-2-phenylethenyl]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).