1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one

C10H16N2O2 — CID 105082295

IUPAC1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)c1cnn(C)c1
InChIInChI=1S/C10H16N2O2/c1-3-5-14-6-4-10(13)9-7-11-12(2)8-9/h7-8H,3-6H2,1-2H3
InChIKeyIKBPSSYIAUTCJG-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.42
Rot. Bonds6

About 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one

1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one (PubChem CID 105082295) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one
PubChem CID105082295
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)c1cnn(C)c1
InChIInChI=1S/C10H16N2O2/c1-3-5-14-6-4-10(13)9-7-11-12(2)8-9/h7-8H,3-6H2,1-2H3
InChIKeyIKBPSSYIAUTCJG-UHFFFAOYSA-N
XLogP1.42
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(1-methylpyrazol-4-yl)propan-1-one
CID 82416925
1-(1-methylpyrazol-4-yl)-5-propoxypentan-3-one
CID 103024051
1-(1-methylpyrazol-4-yl)-3-methylsulfanylpropan-1-one
CID 105082349
3-(dimethylamino)-1-(1-methylpyrazol-4-yl)propan-1-one
CID 115345842
2-(4-ethylphenyl)-1-(1-methylpyrazol-4-yl)ethanone
CID 65195914
2-(methylamino)-1-(1-methylpyrazol-4-yl)ethanone
CID 82595196
1-(1-methylpyrazol-4-yl)but-3-yn-1-one
CID 65195300
1-(furan-3-yl)-3-propoxypropan-1-one
CID 105099129
1-methyl-4-(2-propoxyethoxy)pyrazole
CID 106458442
2-(4-propoxyphenoxy)ethyl 1-methylpyrazole-4-carboxylate
CID 55426024
3-amino-3-methyl-1-(1-methylpyrazol-4-yl)butan-1-one
CID 116580990
2-methoxy-1-(1-methylpyrazol-4-yl)butan-1-one
CID 116707258

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one?
The IUPAC name of 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one (CID 105082295) is 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one.
What is the SMILES notation for 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one?
The canonical SMILES for 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one is CCCOCCC(=O)c1cnn(C)c1.
What is the InChIKey of 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one?
The InChIKey is IKBPSSYIAUTCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-3-5-14-6-4-10(13)9-7-11-12(2)8-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one?
1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-4-yl)-3-propoxypropan-1-one is sourced from PubChem (CID 105082295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).