1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one

C14H18N2O — CID 159198230

IUPAC1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one
SMILESCc1ccc(-n2c(=O)c(C(C)C)cn2C)cc1
InChIInChI=1S/C14H18N2O/c1-10(2)13-9-15(4)16(14(13)17)12-7-5-11(3)6-8-12/h5-10H,1-4H3
InChIKeyVNQRLWJFHRJAPX-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.61
Rot. Bonds2

About 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one

1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one (PubChem CID 159198230) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one
PubChem CID159198230
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one
SMILESCc1ccc(-n2c(=O)c(C(C)C)cn2C)cc1
InChIInChI=1S/C14H18N2O/c1-10(2)13-9-15(4)16(14(13)17)12-7-5-11(3)6-8-12/h5-10H,1-4H3
InChIKeyVNQRLWJFHRJAPX-UHFFFAOYSA-N
XLogP2.61
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one?
The IUPAC name of 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one (CID 159198230) is 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one?
The canonical SMILES for 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one is Cc1ccc(-n2c(=O)c(C(C)C)cn2C)cc1.
What is the InChIKey of 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one?
The InChIKey is VNQRLWJFHRJAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(2)13-9-15(4)16(14(13)17)12-7-5-11(3)6-8-12/h5-10H,1-4H3.
What are the key properties of 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one?
1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one has a molecular weight of 230.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylphenyl)-4-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 159198230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).