4-benzyl-5-methyl-1,2-dihydropyrazol-3-one

C11H12N2O — CID 6922806

IUPAC4-benzyl-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C11H12N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,14)
InChIKeyYSHMJUPGPHEDIR-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.60
Rot. Bonds2

About 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one

4-benzyl-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 6922806) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-benzyl-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID6922806
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-benzyl-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C11H12N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,14)
InChIKeyYSHMJUPGPHEDIR-UHFFFAOYSA-N
XLogP1.60
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one (CID 6922806) is 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is YSHMJUPGPHEDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-8-10(11(14)13-12-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13,14).
What are the key properties of 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one?
4-benzyl-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 188.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 6922806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).