4-(5-methyl-1H-pyrazol-3-yl)butan-2-one

C8H12N2O — CID 82417105

IUPAC4-(5-methyl-1H-pyrazol-3-yl)butan-2-one
SMILESCC(=O)CCc1cc(C)[nH]n1
InChIInChI=1S/C8H12N2O/c1-6-5-8(10-9-6)4-3-7(2)11/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyFFHRKJKDGPUIKK-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.24
Rot. Bonds3

About 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one

4-(5-methyl-1H-pyrazol-3-yl)butan-2-one (PubChem CID 82417105) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-methyl-1H-pyrazol-3-yl)butan-2-one
PubChem CID82417105
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name4-(5-methyl-1H-pyrazol-3-yl)butan-2-one
SMILESCC(=O)CCc1cc(C)[nH]n1
InChIInChI=1S/C8H12N2O/c1-6-5-8(10-9-6)4-3-7(2)11/h5H,3-4H2,1-2H3,(H,9,10)
InChIKeyFFHRKJKDGPUIKK-UHFFFAOYSA-N
XLogP1.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The IUPAC name of 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one (CID 82417105) is 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one.
What is the SMILES notation for 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The canonical SMILES for 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one is CC(=O)CCc1cc(C)[nH]n1.
What is the InChIKey of 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The InChIKey is FFHRKJKDGPUIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-6-5-8(10-9-6)4-3-7(2)11/h5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
4-(5-methyl-1H-pyrazol-3-yl)butan-2-one has a molecular weight of 152.20 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-pyrazol-3-yl)butan-2-one is sourced from PubChem (CID 82417105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).