5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one

C13H22N2O — CID 64771535

IUPAC5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one
SMILESCC(C)CCC(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H22N2O/c1-10(2)5-6-13(16)9-12-7-8-15(14-12)11(3)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyXQLZOZWCYRLSNU-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.01
Rot. Bonds6

About 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one

5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one (PubChem CID 64771535) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one.

Molecular Properties

Compound Name5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one
PubChem CID64771535
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one
SMILESCC(C)CCC(=O)Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H22N2O/c1-10(2)5-6-13(16)9-12-7-8-15(14-12)11(3)4/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyXQLZOZWCYRLSNU-UHFFFAOYSA-N
XLogP3.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one?
The IUPAC name of 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one (CID 64771535) is 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one.
What is the SMILES notation for 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one?
The canonical SMILES for 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one is CC(C)CCC(=O)Cc1ccn(C(C)C)n1.
What is the InChIKey of 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one?
The InChIKey is XQLZOZWCYRLSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10(2)5-6-13(16)9-12-7-8-15(14-12)11(3)4/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one?
5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one has a molecular weight of 222.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-propan-2-ylpyrazol-3-yl)hexan-2-one is sourced from PubChem (CID 64771535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).