N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide

C20H15N5O3 — CID 134808506

IUPACN-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc3n[nH]c(-c4ccc5c(c4)OCO5)c3n2)c1
InChIInChI=1S/C20H15N5O3/c1-11(26)22-14-4-2-3-12(7-14)15-9-21-20-19(23-15)18(24-25-20)13-5-6-16-17(8-13)28-10-27-16/h2-9H,10H2,1H3,(H,22,26)(H,21,24,25)
InChIKeyABTVHVFUOXKJGU-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.37
Rot. Bonds3

About N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide

N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide (PubChem CID 134808506) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide
PubChem CID134808506
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC NameN-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cnc3n[nH]c(-c4ccc5c(c4)OCO5)c3n2)c1
InChIInChI=1S/C20H15N5O3/c1-11(26)22-14-4-2-3-12(7-14)15-9-21-20-19(23-15)18(24-25-20)13-5-6-16-17(8-13)28-10-27-16/h2-9H,10H2,1H3,(H,22,26)(H,21,24,25)
InChIKeyABTVHVFUOXKJGU-UHFFFAOYSA-N
XLogP3.37
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide?
The IUPAC name of N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide (CID 134808506) is N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cnc3n[nH]c(-c4ccc5c(c4)OCO5)c3n2)c1.
What is the InChIKey of N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide?
The InChIKey is ABTVHVFUOXKJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-11(26)22-14-4-2-3-12(7-14)15-9-21-20-19(23-15)18(24-25-20)13-5-6-16-17(8-13)28-10-27-16/h2-9H,10H2,1H3,(H,22,26)(H,21,24,25).
What are the key properties of N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide?
N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide has a molecular weight of 373.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,3-benzodioxol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-5-yl]phenyl]acetamide is sourced from PubChem (CID 134808506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).