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

C14H18N2O — CID 66020445

IUPAC5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(C(C)C)c2=O)cc1
InChIInChI=1S/C14H18N2O/c1-9(2)13-11(4)15-16(14(13)17)12-7-5-10(3)6-8-12/h5-9,15H,1-4H3
InChIKeyDVIWOCLLDZZGDL-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.91
Rot. Bonds2

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

5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one (PubChem CID 66020445) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one
PubChem CID66020445
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(C(C)C)c2=O)cc1
InChIInChI=1S/C14H18N2O/c1-9(2)13-11(4)15-16(14(13)17)12-7-5-10(3)6-8-12/h5-9,15H,1-4H3
InChIKeyDVIWOCLLDZZGDL-UHFFFAOYSA-N
XLogP2.91
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one (CID 66020445) is 5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(C(C)C)c2=O)cc1.
What is the InChIKey of 5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is DVIWOCLLDZZGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-9(2)13-11(4)15-16(14(13)17)12-7-5-10(3)6-8-12/h5-9,15H,1-4H3.
What are the key properties of 5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one?
5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 230.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylphenyl)-4-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 66020445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).