4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one

C15H20N2O — CID 71719884

IUPAC4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one
SMILESCc1ccc(Cc2c(C(C)C)[nH][nH]c2=O)c(C)c1
InChIInChI=1S/C15H20N2O/c1-9(2)14-13(15(18)17-16-14)8-12-6-5-10(3)7-11(12)4/h5-7,9H,8H2,1-4H3,(H2,16,17,18)
InChIKeyUXLFFHVGIBDJOL-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.03
Rot. Bonds3

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

4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one (PubChem CID 71719884) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one
PubChem CID71719884
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one
SMILESCc1ccc(Cc2c(C(C)C)[nH][nH]c2=O)c(C)c1
InChIInChI=1S/C15H20N2O/c1-9(2)14-13(15(18)17-16-14)8-12-6-5-10(3)7-11(12)4/h5-7,9H,8H2,1-4H3,(H2,16,17,18)
InChIKeyUXLFFHVGIBDJOL-UHFFFAOYSA-N
XLogP3.03
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one (CID 71719884) is 4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one is Cc1ccc(Cc2c(C(C)C)[nH][nH]c2=O)c(C)c1.
What is the InChIKey of 4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one?
The InChIKey is UXLFFHVGIBDJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-9(2)14-13(15(18)17-16-14)8-12-6-5-10(3)7-11(12)4/h5-7,9H,8H2,1-4H3,(H2,16,17,18).
What are the key properties of 4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one?
4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one has a molecular weight of 244.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethylphenyl)methyl]-5-propan-2-yl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 71719884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).