N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide

C22H18N4O4 — CID 16956872

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
SMILESO=C(Cn1ccn2nc(-c3ccccc3)cc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O4/c27-21(23-12-15-6-7-19-20(10-15)30-14-29-19)13-25-8-9-26-18(22(25)28)11-17(24-26)16-4-2-1-3-5-16/h1-11H,12-14H2,(H,23,27)
InChIKeyMFEHFBCZAXPGKT-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.21
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide (PubChem CID 16956872) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
PubChem CID16956872
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
SMILESO=C(Cn1ccn2nc(-c3ccccc3)cc2c1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O4/c27-21(23-12-15-6-7-19-20(10-15)30-14-29-19)13-25-8-9-26-18(22(25)28)11-17(24-26)16-4-2-1-3-5-16/h1-11H,12-14H2,(H,23,27)
InChIKeyMFEHFBCZAXPGKT-UHFFFAOYSA-N
XLogP2.21
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 20877316
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide (CID 16956872) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide is O=C(Cn1ccn2nc(-c3ccccc3)cc2c1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide?
The InChIKey is MFEHFBCZAXPGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-21(23-12-15-6-7-19-20(10-15)30-14-29-19)13-25-8-9-26-18(22(25)28)11-17(24-26)16-4-2-1-3-5-16/h1-11H,12-14H2,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide has a molecular weight of 402.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide is sourced from PubChem (CID 16956872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).