5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

C17H11BrN4O2S — CID 18776137

IUPAC5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Br)s1
InChIInChI=1S/C17H11BrN4O2S/c18-15-7-6-14(25-15)13(23)9-21-10-19-16-12(17(21)24)8-20-22(16)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyJUNLUIWVKMDCBL-UHFFFAOYSA-N
MW415.27 g/mol
LogP3.29
Rot. Bonds4

About 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 18776137) has the molecular formula C17H11BrN4O2S and a molecular weight of 415.27 g/mol. Its IUPAC name is 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID18776137
Molecular FormulaC17H11BrN4O2S
Molecular Weight415.27 g/mol
Exact Mass413.98
IUPAC Name5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Br)s1
InChIInChI=1S/C17H11BrN4O2S/c18-15-7-6-14(25-15)13(23)9-21-10-19-16-12(17(21)24)8-20-22(16)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyJUNLUIWVKMDCBL-UHFFFAOYSA-N
XLogP3.29
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one (CID 18776137) is 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Br)s1.
What is the InChIKey of 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is JUNLUIWVKMDCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN4O2S/c18-15-7-6-14(25-15)13(23)9-21-10-19-16-12(17(21)24)8-20-22(16)11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 415.27 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 18776137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).