4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one

C13H22N2O2 — CID 64783167

IUPAC4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
SMILESCCC(CC)n1ccc(CC(=O)CCOC)n1
InChIInChI=1S/C13H22N2O2/c1-4-12(5-2)15-8-6-11(14-15)10-13(16)7-9-17-3/h6,8,12H,4-5,7,9-10H2,1-3H3
InChIKeyZRQXJDFGSSRQNP-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.39
Rot. Bonds8

About 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one

4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one (PubChem CID 64783167) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
PubChem CID64783167
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
SMILESCCC(CC)n1ccc(CC(=O)CCOC)n1
InChIInChI=1S/C13H22N2O2/c1-4-12(5-2)15-8-6-11(14-15)10-13(16)7-9-17-3/h6,8,12H,4-5,7,9-10H2,1-3H3
InChIKeyZRQXJDFGSSRQNP-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one?
The IUPAC name of 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one (CID 64783167) is 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one is CCC(CC)n1ccc(CC(=O)CCOC)n1.
What is the InChIKey of 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one?
The InChIKey is ZRQXJDFGSSRQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-4-12(5-2)15-8-6-11(14-15)10-13(16)7-9-17-3/h6,8,12H,4-5,7,9-10H2,1-3H3.
What are the key properties of 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one?
4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one has a molecular weight of 238.33 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 64783167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).