2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide

C23H21ClFN5O3 — CID 53050830

IUPAC2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN5O3/c1-3-30-21-20(14(2)27-30)28(13-19(31)26-16-9-10-18(25)17(24)11-16)23(33)29(22(21)32)12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,26,31)
InChIKeyYSXRCBYMIQAXEU-UHFFFAOYSA-N
MW469.90 g/mol
LogP3.17
Rot. Bonds6

About 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide

2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide (PubChem CID 53050830) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
PubChem CID53050830
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN5O3/c1-3-30-21-20(14(2)27-30)28(13-19(31)26-16-9-10-18(25)17(24)11-16)23(33)29(22(21)32)12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,26,31)
InChIKeyYSXRCBYMIQAXEU-UHFFFAOYSA-N
XLogP3.17
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)acetamide
CID 53023229
N-(2-chloro-4-fluorophenyl)-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023243
2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2-methylphenyl)acetamide
CID 53050859
2-[6-[(2-chlorophenyl)methyl]-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 53043189
N-[(4-chlorophenyl)methyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050880
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043214
N-(3,4-dimethylphenyl)-2-[1-ethyl-6-(furan-2-ylmethyl)-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53023253
methyl 4-[[2-[1-ethyl-3-methyl-5,7-dioxo-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 53050810
N-(3-chloro-4-fluorophenyl)-2-(1-ethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-3-yl)acetamide
CID 53116353
2-(3-benzyl-8-methyl-4-oxopyrimido[5,4-b]indol-5-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53026236
1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione
CID 53050847
6-benzyl-1-ethyl-3-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyrazolo[4,5-d]pyrimidine-5,7-dione
CID 95063449

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
The IUPAC name of 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide (CID 53050830) is 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide.
What is the SMILES notation for 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
The canonical SMILES for 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide is CCn1nc(C)c2c1c(=O)n(Cc1ccccc1)c(=O)n2CC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
The InChIKey is YSXRCBYMIQAXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-3-30-21-20(14(2)27-30)28(13-19(31)26-16-9-10-18(25)17(24)11-16)23(33)29(22(21)32)12-15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,26,31).
What are the key properties of 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide?
2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide has a molecular weight of 469.90 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide is sourced from PubChem (CID 53050830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).