1-(1-methylpyrazol-4-yl)butan-1-one

C8H12N2O — CID 43161573

IUPAC1-(1-methylpyrazol-4-yl)butan-1-one
SMILESCCCC(=O)c1cnn(C)c1
InChIInChI=1S/C8H12N2O/c1-3-4-8(11)7-5-9-10(2)6-7/h5-6H,3-4H2,1-2H3
InChIKeyZCOUPHIDYHEVOY-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.40
Rot. Bonds3

About 1-(1-methylpyrazol-4-yl)butan-1-one

1-(1-methylpyrazol-4-yl)butan-1-one (PubChem CID 43161573) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)butan-1-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)butan-1-one
PubChem CID43161573
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-(1-methylpyrazol-4-yl)butan-1-one
SMILESCCCC(=O)c1cnn(C)c1
InChIInChI=1S/C8H12N2O/c1-3-4-8(11)7-5-9-10(2)6-7/h5-6H,3-4H2,1-2H3
InChIKeyZCOUPHIDYHEVOY-UHFFFAOYSA-N
XLogP1.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)butan-1-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)butan-1-one (CID 43161573) is 1-(1-methylpyrazol-4-yl)butan-1-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)butan-1-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)butan-1-one is CCCC(=O)c1cnn(C)c1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)butan-1-one?
The InChIKey is ZCOUPHIDYHEVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-3-4-8(11)7-5-9-10(2)6-7/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)butan-1-one?
1-(1-methylpyrazol-4-yl)butan-1-one has a molecular weight of 152.20 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)butan-1-one is sourced from PubChem (CID 43161573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).