N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide

C22H18FN5O4 — CID 20949065

About N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide (PubChem CID 20949065) has the molecular formula C22H18FN5O4 and a molecular weight of 435.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
• PubChem CID: 20949065
• Molecular Formula: C22H18FN5O4
• Molecular Weight: 435.42 g/mol
• Exact Mass: 435.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide
• SMILES: O=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H18FN5O4/c23-15-2-1-3-16(11-15)27-8-9-28-19(25-26-21(28)22(27)30)6-7-20(29)24-12-14-4-5-17-18(10-14)32-13-31-17/h1-5,8-11H,6-7,12-13H2,(H,24,29)
• InChIKey: CUKDNUDBIFMMKS-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 99.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.42
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide (CID 20949065) is N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide is O=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)NCc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?

The InChIKey is CUKDNUDBIFMMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O4/c23-15-2-1-3-16(11-15)27-8-9-28-19(25-26-21(28)22(27)30)6-7-20(29)24-12-14-4-5-17-18(10-14)32-13-31-17/h1-5,8-11H,6-7,12-13H2,(H,24,29).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide?

N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide has a molecular weight of 435.42 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[7-(3-fluorophenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]propanamide is sourced from PubChem (CID 20949065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).