1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one

C18H20N4O — CID 75382006

IUPAC1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(C/C=C/c3ccccc3)cnc21
InChIInChI=1S/C18H20N4O/c1-18(2,3)22-16-15(12-20-22)17(23)21(13-19-16)11-7-10-14-8-5-4-6-9-14/h4-10,12-13H,11H2,1-3H3/b10-7+
InChIKeyPVNUNTXVMSEKPS-JXMROGBWSA-N
MW308.38 g/mol
LogP3.06
Rot. Bonds3

About 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one

1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 75382006) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID75382006
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)(C)n1ncc2c(=O)n(C/C=C/c3ccccc3)cnc21
InChIInChI=1S/C18H20N4O/c1-18(2,3)22-16-15(12-20-22)17(23)21(13-19-16)11-7-10-14-8-5-4-6-9-14/h4-10,12-13H,11H2,1-3H3/b10-7+
InChIKeyPVNUNTXVMSEKPS-JXMROGBWSA-N
XLogP3.06
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)-5-(3-phenylprop-2-enyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 71962728
3-[(E)-3-phenylprop-2-enyl]quinazolin-4-one
CID 7772208
6-ethyl-3-[(E)-3-phenylprop-2-enyl]thieno[2,3-d]pyrimidin-4-one
CID 18100074
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996
6,7-dimethoxy-3-[(E)-3-phenylprop-2-enyl]quinazolin-4-one
CID 29148303
5-[[2-(benzenesulfonylmethyl)phenyl]methyl]-1-tert-butylpyrazolo[5,4-d]pyrimidin-4-one
CID 53314949
6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one
CID 114585113
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 16881983
N-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-2,2-diphenylacetamide
CID 18586643
3-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-ethylpropanamide
CID 16881949
ethyl 2-[[2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetyl]amino]benzoate
CID 3243625
3-(4-chlorophenyl)-6-[(E)-3-phenylprop-2-enyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476005

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 75382006) is 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one is CC(C)(C)n1ncc2c(=O)n(C/C=C/c3ccccc3)cnc21.
What is the InChIKey of 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PVNUNTXVMSEKPS-JXMROGBWSA-N. The full InChI is InChI=1S/C18H20N4O/c1-18(2,3)22-16-15(12-20-22)17(23)21(13-19-16)11-7-10-14-8-5-4-6-9-14/h4-10,12-13H,11H2,1-3H3/b10-7+.
What are the key properties of 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 308.38 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[(E)-3-phenylprop-2-enyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 75382006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).