1-(1-propylpyrazol-4-yl)dodecan-1-one

C18H32N2O — CID 114963871

IUPAC1-(1-propylpyrazol-4-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cnn(CCC)c1
InChIInChI=1S/C18H32N2O/c1-3-5-6-7-8-9-10-11-12-13-18(21)17-15-19-20(16-17)14-4-2/h15-16H,3-14H2,1-2H3
InChIKeyHBYWFJUZNQNQPD-UHFFFAOYSA-N
MW292.47 g/mol
LogP5.40
Rot. Bonds13

About 1-(1-propylpyrazol-4-yl)dodecan-1-one

1-(1-propylpyrazol-4-yl)dodecan-1-one (PubChem CID 114963871) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(1-propylpyrazol-4-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(1-propylpyrazol-4-yl)dodecan-1-one
PubChem CID114963871
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name1-(1-propylpyrazol-4-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)c1cnn(CCC)c1
InChIInChI=1S/C18H32N2O/c1-3-5-6-7-8-9-10-11-12-13-18(21)17-15-19-20(16-17)14-4-2/h15-16H,3-14H2,1-2H3
InChIKeyHBYWFJUZNQNQPD-UHFFFAOYSA-N
XLogP5.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.47
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-propylpyrazol-4-yl)hexan-1-one
CID 114963851
4-(methylamino)-1-(1-propylpyrazol-4-yl)butan-1-one
CID 116555498
4-oxo-4-(1-propylpyrazol-4-yl)butanoic acid
CID 103572838
6-amino-1-(1-ethylpyrazol-4-yl)hexan-1-one
CID 116549892
4,4,4-trifluoro-1-(1-propylpyrazol-4-yl)butan-1-one
CID 79953421
ethyl 4-oxo-4-(1-propylpyrazol-4-yl)butanoate
CID 103572842
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
2,2,2-trifluoro-1-(1-nonylpyrazol-4-yl)ethanone
CID 63754418
2-propan-2-yloxy-1-(1-propylpyrazol-4-yl)ethanone
CID 105082191
4-(2-aminoethyl)-5-methyl-1-(1-propylpyrazol-4-yl)hexan-1-one
CID 116577813
1-(1-propylpyrazol-4-yl)-3-pyridin-3-ylpropan-1-one
CID 105082099
1-[1-[4-iodo-6-(4-octanoylpyrazol-1-yl)-2-pyridinyl]pyrazol-4-yl]octan-1-one
CID 57381610

Frequently Asked Questions

What is the IUPAC name of 1-(1-propylpyrazol-4-yl)dodecan-1-one?
The IUPAC name of 1-(1-propylpyrazol-4-yl)dodecan-1-one (CID 114963871) is 1-(1-propylpyrazol-4-yl)dodecan-1-one.
What is the SMILES notation for 1-(1-propylpyrazol-4-yl)dodecan-1-one?
The canonical SMILES for 1-(1-propylpyrazol-4-yl)dodecan-1-one is CCCCCCCCCCCC(=O)c1cnn(CCC)c1.
What is the InChIKey of 1-(1-propylpyrazol-4-yl)dodecan-1-one?
The InChIKey is HBYWFJUZNQNQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-3-5-6-7-8-9-10-11-12-13-18(21)17-15-19-20(16-17)14-4-2/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-(1-propylpyrazol-4-yl)dodecan-1-one?
1-(1-propylpyrazol-4-yl)dodecan-1-one has a molecular weight of 292.47 g/mol, XLogP of 5.40, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propylpyrazol-4-yl)dodecan-1-one is sourced from PubChem (CID 114963871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).