2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide

C21H18FN5O2 — CID 5310299

IUPAC2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCCc1ccccc1
InChIInChI=1S/C21H18FN5O2/c22-16-6-8-17(9-7-16)27-20-18(12-25-27)21(29)26(14-24-20)13-19(28)23-11-10-15-4-2-1-3-5-15/h1-9,12,14H,10-11,13H2,(H,23,28)
InChIKeyAPEXETWJCYIDHC-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.08
Rot. Bonds6

About 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide

2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide (PubChem CID 5310299) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
PubChem CID5310299
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCCc1ccccc1
InChIInChI=1S/C21H18FN5O2/c22-16-6-8-17(9-7-16)27-20-18(12-25-27)21(29)26(14-24-20)13-19(28)23-11-10-15-4-2-1-3-5-15/h1-9,12,14H,10-11,13H2,(H,23,28)
InChIKeyAPEXETWJCYIDHC-UHFFFAOYSA-N
XLogP2.08
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide (CID 5310299) is 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide is O=C(Cn1cnc2c(cnn2-c2ccc(F)cc2)c1=O)NCCc1ccccc1.
What is the InChIKey of 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is APEXETWJCYIDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c22-16-6-8-17(9-7-16)27-20-18(12-25-27)21(29)26(14-24-20)13-19(28)23-11-10-15-4-2-1-3-5-15/h1-9,12,14H,10-11,13H2,(H,23,28).
What are the key properties of 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide?
2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 391.41 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 5310299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).