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

C14H18N2O — CID 10149150

IUPAC5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1CC(C)C
InChIInChI=1S/C14H18N2O/c1-10(2)9-13-11(3)15-16(14(13)17)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3
InChIKeyYOQLDYYUCQUBHZ-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.07
Rot. Bonds3

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

5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one (PubChem CID 10149150) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one
PubChem CID10149150
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)C1CC(C)C
InChIInChI=1S/C14H18N2O/c1-10(2)9-13-11(3)15-16(14(13)17)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3
InChIKeyYOQLDYYUCQUBHZ-UHFFFAOYSA-N
XLogP3.07
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one (CID 10149150) is 5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2)C(=O)C1CC(C)C.
What is the InChIKey of 5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one?
The InChIKey is YOQLDYYUCQUBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10(2)9-13-11(3)15-16(14(13)17)12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3.
What are the key properties of 5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one?
5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one has a molecular weight of 230.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 10149150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).