1-(1-methylpyrazol-4-yl)but-3-yn-1-one

C8H8N2O — CID 65195300

IUPAC1-(1-methylpyrazol-4-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1cnn(C)c1
InChIInChI=1S/C8H8N2O/c1-3-4-8(11)7-5-9-10(2)6-7/h1,5-6H,4H2,2H3
InChIKeyUELCVZAAVUSNCH-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.63
Rot. Bonds2

About 1-(1-methylpyrazol-4-yl)but-3-yn-1-one

1-(1-methylpyrazol-4-yl)but-3-yn-1-one (PubChem CID 65195300) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)but-3-yn-1-one
PubChem CID65195300
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name1-(1-methylpyrazol-4-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1cnn(C)c1
InChIInChI=1S/C8H8N2O/c1-3-4-8(11)7-5-9-10(2)6-7/h1,5-6H,4H2,2H3
InChIKeyUELCVZAAVUSNCH-UHFFFAOYSA-N
XLogP0.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 80099174
1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 3596939
2,2,2-trifluoro-1-[1-(2-methylpropyl)-1H-pyrazol-4-yl]ethan-1-one
CID 63753688
2,2,2-Trifluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 107886865
2,2-Difluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 122192582
2,2-Difluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 122192583
2-Fluoro-1-(1-pentan-3-ylpyrazol-4-yl)ethanone
CID 122192589
2-methyl-1-(1-methyl-1H-pyrazol-4-yl)propan-1-one
CID 43161570
1-(1-ethyl-1H-pyrazol-4-yl)ethanone
CID 4912928
2,2-Difluoro-1-(1-isobutyl-1H-pyrazol-4-yl)ethanone
CID 50896785
1-(1-Butan-2-ylpyrazol-4-yl)-2-fluoroethanone
CID 122192587
2-Fluoro-1-(1-pentan-2-ylpyrazol-4-yl)ethanone
CID 122192588

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)but-3-yn-1-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)but-3-yn-1-one (CID 65195300) is 1-(1-methylpyrazol-4-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)but-3-yn-1-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)but-3-yn-1-one is C#CCC(=O)c1cnn(C)c1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)but-3-yn-1-one?
The InChIKey is UELCVZAAVUSNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-3-4-8(11)7-5-9-10(2)6-7/h1,5-6H,4H2,2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)but-3-yn-1-one?
1-(1-methylpyrazol-4-yl)but-3-yn-1-one has a molecular weight of 148.16 g/mol, XLogP of 0.63, 2 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)but-3-yn-1-one is sourced from PubChem (CID 65195300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).