4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one

C13H16N2O2 — CID 141273221

IUPAC4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOCc1ccc(Cc2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C13H16N2O2/c1-9-12(13(16)15-14-9)7-10-3-5-11(6-4-10)8-17-2/h3-6H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyUGXZNYSXABWXGW-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.75
Rot. Bonds4

About 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 141273221) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID141273221
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCOCc1ccc(Cc2c(C)[nH][nH]c2=O)cc1
InChIInChI=1S/C13H16N2O2/c1-9-12(13(16)15-14-9)7-10-3-5-11(6-4-10)8-17-2/h3-6H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyUGXZNYSXABWXGW-UHFFFAOYSA-N
XLogP1.75
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 141273221) is 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one is COCc1ccc(Cc2c(C)[nH][nH]c2=O)cc1.
What is the InChIKey of 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is UGXZNYSXABWXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-12(13(16)15-14-9)7-10-3-5-11(6-4-10)8-17-2/h3-6H,7-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(methoxymethyl)phenyl]methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 141273221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).