N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide

C25H24N4O4 — CID 53332247

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
SMILESCc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc5c(c4)OCO5)ccn3n2)cc1C
InChIInChI=1S/C25H24N4O4/c1-16-3-5-19(11-17(16)2)20-13-21-25(31)28(9-10-29(21)27-20)8-7-24(30)26-14-18-4-6-22-23(12-18)33-15-32-22/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,26,30)
InChIKeyHYTUBNBQELDOEF-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.22
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide (PubChem CID 53332247) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
PubChem CID53332247
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
SMILESCc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc5c(c4)OCO5)ccn3n2)cc1C
InChIInChI=1S/C25H24N4O4/c1-16-3-5-19(11-17(16)2)20-13-21-25(31)28(9-10-29(21)27-20)8-7-24(30)26-14-18-4-6-22-23(12-18)33-15-32-22/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,26,30)
InChIKeyHYTUBNBQELDOEF-UHFFFAOYSA-N
XLogP3.22
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 53332248
N-[2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 91892860
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)acetamide
CID 16956872
3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-propylpropanamide
CID 53332228
5-[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]-2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 53180204
3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 53332269
N-benzyl-3-(4-oxo-2-phenylpyrazolo[1,5-a]pyrazin-5-yl)propanamide
CID 53152439
N-[2-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-2-(1H-indol-3-yl)acetamide
CID 91892859
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928
N-[2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 91892700
2-(3,4-dimethylphenyl)-5-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53332845
3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 95183200

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide (CID 53332247) is N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide is Cc1ccc(-c2cc3c(=O)n(CCC(=O)NCc4ccc5c(c4)OCO5)ccn3n2)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide?
The InChIKey is HYTUBNBQELDOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-16-3-5-19(11-17(16)2)20-13-21-25(31)28(9-10-29(21)27-20)8-7-24(30)26-14-18-4-6-22-23(12-18)33-15-32-22/h3-6,9-13H,7-8,14-15H2,1-2H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide has a molecular weight of 444.49 g/mol, XLogP of 3.22, 6 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)-3-[2-(3,4-dimethylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide is sourced from PubChem (CID 53332247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).