5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one

C21H13BrN4OS — CID 1068280

IUPAC5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H13BrN4OS/c22-14-8-10-15(11-9-14)25-20(18-7-4-12-28-18)24-19-17(21(25)27)13-23-26(19)16-5-2-1-3-6-16/h1-13H
InChIKeyLMCLWHPIGZAFTN-UHFFFAOYSA-N
MW449.33 g/mol
LogP5.06
Rot. Bonds3

About 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one

5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 1068280) has the molecular formula C21H13BrN4OS and a molecular weight of 449.33 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID1068280
Molecular FormulaC21H13BrN4OS
Molecular Weight449.33 g/mol
Exact Mass448.00
IUPAC Name5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H13BrN4OS/c22-14-8-10-15(11-9-14)25-20(18-7-4-12-28-18)24-19-17(21(25)27)13-23-26(19)16-5-2-1-3-6-16/h1-13H
InChIKeyLMCLWHPIGZAFTN-UHFFFAOYSA-N
XLogP5.06
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

UCK2 Inhibitor-3
CID 135416439
{[5-(4-bromophenyl)-4-oxo-1-phenyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetic acid
CID 981640
5-(4-chlorophenyl)-1-phenyl-6-(2-thienyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1068279
5-(4-bromophenyl)-6-methyl-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 1284324
5-(3-chlorophenyl)-1-phenyl-6-(2-thienyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 1068281
N-(4-bromophenyl)-5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3133832
2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 23856970
(5-Amino-1-(4-bromophenyl)-1H-pyrazol-4-YL)(2-thienyl)methanone
CID 4522164
N,1-diphenyl-5-[(2-thienylcarbonyl)amino]-1H-pyrazole-4-carboxamide
CID 1284317
5-(4-bromophenyl)-6-ethyl-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3109204
N-(4-Bromophenyl)-2-({4-oxo-1-phenyl-1H,4H,5H-pyrazolo[3,4-D]pyrimidin-6-YL}sulfanyl)acetamide
CID 135468342
5-(4-fluorophenyl)-1-phenyl-6-(2-thienyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 2892153

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one (CID 1068280) is 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one is O=c1c2cnn(-c3ccccc3)c2nc(-c2cccs2)n1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is LMCLWHPIGZAFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4OS/c22-14-8-10-15(11-9-14)25-20(18-7-4-12-28-18)24-19-17(21(25)27)13-23-26(19)16-5-2-1-3-6-16/h1-13H.
What are the key properties of 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one?
5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 449.33 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-phenyl-6-thiophen-2-ylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 1068280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).