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

C23H22ClN5O4 — CID 16798495

IUPAC2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1OC
InChIInChI=1S/C23H22ClN5O4/c1-32-19-8-3-15(11-20(19)33-2)9-10-25-21(30)13-28-14-26-22-18(23(28)31)12-27-29(22)17-6-4-16(24)5-7-17/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30)
InChIKeyANQKQQLFPIJGJS-UHFFFAOYSA-N
MW467.91 g/mol
LogP2.61
Rot. Bonds8

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

2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 16798495) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID16798495
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1OC
InChIInChI=1S/C23H22ClN5O4/c1-32-19-8-3-15(11-20(19)33-2)9-10-25-21(30)13-28-14-26-22-18(23(28)31)12-27-29(22)17-6-4-16(24)5-7-17/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30)
InChIKeyANQKQQLFPIJGJS-UHFFFAOYSA-N
XLogP2.61
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3237686
N-[2-(4-chlorophenyl)ethyl]-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55377627
methyl 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetate
CID 20888509
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559456
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 16798492
2-[5-(4-chlorophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1194666
N-(5-chloro-2-methoxyphenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693333
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 27559368
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,5-dimethylphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 40865276
N-[2-(4-methoxyphenyl)ethyl]-2-[4-oxo-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 24670187
N-(4-butylphenyl)-2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 16798465
1-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 1315366

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 16798495) is 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)cc1OC.
What is the InChIKey of 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is ANQKQQLFPIJGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-32-19-8-3-15(11-20(19)33-2)9-10-25-21(30)13-28-14-26-22-18(23(28)31)12-27-29(22)17-6-4-16(24)5-7-17/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,30).
What are the key properties of 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 467.91 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 16798495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).