5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one

C14H18N2O2 — CID 10014802

IUPAC5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one
SMILESCC(C)c1c(CO)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C14H18N2O2/c1-10(2)13-12(9-17)15(3)16(14(13)18)11-7-5-4-6-8-11/h4-8,10,17H,9H2,1-3H3
InChIKeyDGXFYROLSAYIBJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.79
Rot. Bonds3

About 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one

5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one (PubChem CID 10014802) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one
PubChem CID10014802
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one
SMILESCC(C)c1c(CO)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C14H18N2O2/c1-10(2)13-12(9-17)15(3)16(14(13)18)11-7-5-4-6-8-11/h4-8,10,17H,9H2,1-3H3
InChIKeyDGXFYROLSAYIBJ-UHFFFAOYSA-N
XLogP1.79
TPSA47.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one?
The IUPAC name of 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one (CID 10014802) is 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one.
What is the SMILES notation for 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one?
The canonical SMILES for 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one is CC(C)c1c(CO)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one?
The InChIKey is DGXFYROLSAYIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(2)13-12(9-17)15(3)16(14(13)18)11-7-5-4-6-8-11/h4-8,10,17H,9H2,1-3H3.
What are the key properties of 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one?
5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one has a molecular weight of 246.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-1-methyl-2-phenyl-4-propan-2-ylpyrazol-3-one is sourced from PubChem (CID 10014802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).