1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione

C22H20F2N4O2 — CID 53050847

IUPAC1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2Cc1cccc(F)c1
InChIInChI=1S/C22H20F2N4O2/c1-3-28-20-19(14(2)25-28)26(13-16-5-4-6-18(24)11-16)22(30)27(21(20)29)12-15-7-9-17(23)10-8-15/h4-11H,3,12-13H2,1-2H3
InChIKeyIIJUXZDOLISYKX-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.06
Rot. Bonds5

About 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione

1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 53050847) has the molecular formula C22H20F2N4O2 and a molecular weight of 410.42 g/mol. Its IUPAC name is 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID53050847
Molecular FormulaC22H20F2N4O2
Molecular Weight410.42 g/mol
Exact Mass410.16
IUPAC Name1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2Cc1cccc(F)c1
InChIInChI=1S/C22H20F2N4O2/c1-3-28-20-19(14(2)25-28)26(13-16-5-4-6-18(24)11-16)22(30)27(21(20)29)12-15-7-9-17(23)10-8-15/h4-11H,3,12-13H2,1-2H3
InChIKeyIIJUXZDOLISYKX-UHFFFAOYSA-N
XLogP3.06
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
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
1-[(3-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]pteridine-2,4-dione
CID 27372864
2-(6-benzyl-1-ethyl-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 53050830
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53050874
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-6-[(2-methoxyphenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidin-7-one
CID 53050489
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
1-ethyl-5-[(3-fluorophenyl)methylsulfanyl]-3-methyl-6-(2-phenylethyl)pyrazolo[4,5-d]pyrimidin-7-one
CID 53050310
3-benzyl-1-[(4-fluorophenyl)methyl]-5,8-dimethylpyrimido[5,4-b]indole-2,4-dione
CID 20914487
N-[2-(cyclohexen-1-yl)ethyl]-2-[1-ethyl-6-[(3-methoxyphenyl)methyl]-3-methyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 53043191

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione (CID 53050847) is 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione is CCn1nc(C)c2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2Cc1cccc(F)c1.
What is the InChIKey of 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is IIJUXZDOLISYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O2/c1-3-28-20-19(14(2)25-28)26(13-16-5-4-6-18(24)11-16)22(30)27(21(20)29)12-15-7-9-17(23)10-8-15/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione?
1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 410.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(3-fluorophenyl)methyl]-6-[(4-fluorophenyl)methyl]-3-methylpyrazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 53050847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).