4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C16H16N4O4 — CID 2912797

IUPAC4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc2c(c1)OCO2)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H16N4O4/c1-7-12(15(21)19-17-7)14(13-8(2)18-20-16(13)22)9-3-4-10-11(5-9)24-6-23-10/h3-5,14H,6H2,1-2H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyCFORPCGMFOJNAJ-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.25
Rot. Bonds3

About 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2912797) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2912797
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1ccc2c(c1)OCO2)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C16H16N4O4/c1-7-12(15(21)19-17-7)14(13-8(2)18-20-16(13)22)9-3-4-10-11(5-9)24-6-23-10/h3-5,14H,6H2,1-2H3,(H2,17,19,21)(H2,18,20,22)
InChIKeyCFORPCGMFOJNAJ-UHFFFAOYSA-N
XLogP1.25
TPSA115.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2912797) is 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1ccc2c(c1)OCO2)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is CFORPCGMFOJNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-7-12(15(21)19-17-7)14(13-8(2)18-20-16(13)22)9-3-4-10-11(5-9)24-6-23-10/h3-5,14H,6H2,1-2H3,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 328.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 2912797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).