2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one

C13H18N2O — CID 166461604

IUPAC2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one
SMILESCC#Cc1cnn(CCCC(=O)C(C)C)c1
InChIInChI=1S/C13H18N2O/c1-4-6-12-9-14-15(10-12)8-5-7-13(16)11(2)3/h9-11H,5,7-8H2,1-3H3
InChIKeyPQCZJGSQLUEBPK-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.26
Rot. Bonds5

About 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one

2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one (PubChem CID 166461604) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one.

Molecular Properties

Compound Name2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one
PubChem CID166461604
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one
SMILESCC#Cc1cnn(CCCC(=O)C(C)C)c1
InChIInChI=1S/C13H18N2O/c1-4-6-12-9-14-15(10-12)8-5-7-13(16)11(2)3/h9-11H,5,7-8H2,1-3H3
InChIKeyPQCZJGSQLUEBPK-UHFFFAOYSA-N
XLogP2.26
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.26
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

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CID 62126384
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CID 165472463
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
2-[4-(2-trimethylsilylethynyl)pyrazol-1-yl]ethanol
CID 99962349
1-[1-(6-aminohept-4-ynyl)pyrazol-4-yl]-2-methylpropan-1-one
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CID 78997502
7-[4-[(4-butan-2-ylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylheptan-3-one
CID 155741246
ethyl 3-(4-ethynylpyrazol-1-yl)propanoate
CID 122240678
2-methyl-9-(2-propan-2-ylpyrimidin-5-yl)non-8-yn-3-one
CID 172514808
4-(4-methylpyrazol-1-yl)butanehydrazide
CID 63578152
2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile
CID 159728855
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CID 158277877

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one?
The IUPAC name of 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one (CID 166461604) is 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one.
What is the SMILES notation for 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one?
The canonical SMILES for 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one is CC#Cc1cnn(CCCC(=O)C(C)C)c1.
What is the InChIKey of 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one?
The InChIKey is PQCZJGSQLUEBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-4-6-12-9-14-15(10-12)8-5-7-13(16)11(2)3/h9-11H,5,7-8H2,1-3H3.
What are the key properties of 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one?
2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(4-prop-1-ynylpyrazol-1-yl)hexan-3-one is sourced from PubChem (CID 166461604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).