5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one

C15H20N2O — CID 16584464

IUPAC5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(CC(C)C)c2=O)c1
InChIInChI=1S/C15H20N2O/c1-10(2)8-14-12(4)16-17(15(14)18)13-7-5-6-11(3)9-13/h5-7,9-10,16H,8H2,1-4H3
InChIKeyXMCVMDIZSYLOES-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.98
Rot. Bonds3

About 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one

5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one (PubChem CID 16584464) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one
PubChem CID16584464
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one
SMILESCc1cccc(-n2[nH]c(C)c(CC(C)C)c2=O)c1
InChIInChI=1S/C15H20N2O/c1-10(2)8-14-12(4)16-17(15(14)18)13-7-5-6-11(3)9-13/h5-7,9-10,16H,8H2,1-4H3
InChIKeyXMCVMDIZSYLOES-UHFFFAOYSA-N
XLogP2.98
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one (CID 16584464) is 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one is Cc1cccc(-n2[nH]c(C)c(CC(C)C)c2=O)c1.
What is the InChIKey of 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one?
The InChIKey is XMCVMDIZSYLOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-10(2)8-14-12(4)16-17(15(14)18)13-7-5-6-11(3)9-13/h5-7,9-10,16H,8H2,1-4H3.
What are the key properties of 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one?
5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one has a molecular weight of 244.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylphenyl)-4-(2-methylpropyl)-1H-pyrazol-3-one is sourced from PubChem (CID 16584464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).