2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide

C20H13ClN6O2 — CID 112770422

IUPAC2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C20H13ClN6O2/c21-14-2-1-3-16(8-14)27-19-17(10-24-27)20(29)26(12-23-19)11-18(28)25-15-6-4-13(9-22)5-7-15/h1-8,10,12H,11H2,(H,25,28)
InChIKeyMYXFMSILMBVIER-UHFFFAOYSA-N
MW404.82 g/mol
LogP2.75
Rot. Bonds4

About 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide

2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide (PubChem CID 112770422) has the molecular formula C20H13ClN6O2 and a molecular weight of 404.82 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide
PubChem CID112770422
Molecular FormulaC20H13ClN6O2
Molecular Weight404.82 g/mol
Exact Mass404.08
IUPAC Name2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(Cl)c3)c2=O)cc1
InChIInChI=1S/C20H13ClN6O2/c21-14-2-1-3-16(8-14)27-19-17(10-24-27)20(29)26(12-23-19)11-18(28)25-15-6-4-13(9-22)5-7-15/h1-8,10,12H,11H2,(H,25,28)
InChIKeyMYXFMSILMBVIER-UHFFFAOYSA-N
XLogP2.75
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799470
2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylphenyl)acetamide
CID 7243703
2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,5-difluorophenyl)acetamide
CID 112770426
N-[(2-chlorophenyl)methyl]-2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16799484
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(3-fluorophenyl)acetamide
CID 7118527
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 7118567
1-(3-chlorophenyl)-5-[2-(4-chlorophenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 7243770
ethyl 2-[[2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetyl]amino]benzoate
CID 16799467
N-(3-acetylphenyl)-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 7679719
N-[1-(3-chlorophenyl)ethyl]-2-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 18193496
N-(4-butylphenyl)-2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798465
5-[2-(azepan-1-yl)-2-oxoethyl]-1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243697

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide?
The IUPAC name of 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide (CID 112770422) is 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide is N#Cc1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(Cl)c3)c2=O)cc1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide?
The InChIKey is MYXFMSILMBVIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6O2/c21-14-2-1-3-16(8-14)27-19-17(10-24-27)20(29)26(12-23-19)11-18(28)25-15-6-4-13(9-22)5-7-15/h1-8,10,12H,11H2,(H,25,28).
What are the key properties of 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide?
2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide has a molecular weight of 404.82 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(4-cyanophenyl)acetamide is sourced from PubChem (CID 112770422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).