3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide

C22H20FN5O3 — CID 16882869

IUPAC3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C22H20FN5O3/c1-31-18-4-2-3-15(11-18)12-24-20(29)9-10-27-14-25-21-19(22(27)30)13-26-28(21)17-7-5-16(23)6-8-17/h2-8,11,13-14H,9-10,12H2,1H3,(H,24,29)
InChIKeyWSANCTIJIJRKQJ-UHFFFAOYSA-N
MW421.43 g/mol
LogP2.44
Rot. Bonds7

About 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide

3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 16882869) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID16882869
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC Name3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)CCn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1
InChIInChI=1S/C22H20FN5O3/c1-31-18-4-2-3-15(11-18)12-24-20(29)9-10-27-14-25-21-19(22(27)30)13-26-28(21)17-7-5-16(23)6-8-17/h2-8,11,13-14H,9-10,12H2,1H3,(H,24,29)
InChIKeyWSANCTIJIJRKQJ-UHFFFAOYSA-N
XLogP2.44
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide (CID 16882869) is 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)CCn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is WSANCTIJIJRKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-31-18-4-2-3-15(11-18)12-24-20(29)9-10-27-14-25-21-19(22(27)30)13-26-28(21)17-7-5-16(23)6-8-17/h2-8,11,13-14H,9-10,12H2,1H3,(H,24,29).
What are the key properties of 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide?
3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 421.43 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 16882869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).