1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one

C14H24N2O — CID 105086496

IUPAC1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(CC)nn1C
InChIInChI=1S/C14H24N2O/c1-4-6-7-8-9-10-14(17)13-11-12(5-2)15-16(13)3/h11H,4-10H2,1-3H3
InChIKeyQNCIERGNXQOEFR-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.53
Rot. Bonds8

About 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one

1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one (PubChem CID 105086496) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one
PubChem CID105086496
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one
SMILESCCCCCCCC(=O)c1cc(CC)nn1C
InChIInChI=1S/C14H24N2O/c1-4-6-7-8-9-10-14(17)13-11-12(5-2)15-16(13)3/h11H,4-10H2,1-3H3
InChIKeyQNCIERGNXQOEFR-UHFFFAOYSA-N
XLogP3.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.53
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-(3-ethyl-1-methylpyrazol-5-yl)pent-4-yn-1-one
CID 105100746
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
1-(3-methyltriazol-4-yl)dodecan-1-one
CID 115806821
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methoxyethanone
CID 105115019
3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119758
1-(3-ethyl-1-methylpyrazol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023801
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
1-(3-ethyl-1-methylpyrazol-5-yl)decan-1-ol
CID 105084923
1-(3-propyltriazol-4-yl)octan-1-one
CID 115802389
N-butyl-N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119787
[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]urea
CID 66120179
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylbutan-1-one
CID 105119427

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one (CID 105086496) is 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one is CCCCCCCC(=O)c1cc(CC)nn1C.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one?
The InChIKey is QNCIERGNXQOEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-4-6-7-8-9-10-14(17)13-11-12(5-2)15-16(13)3/h11H,4-10H2,1-3H3.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one?
1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one has a molecular weight of 236.36 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-5-yl)octan-1-one is sourced from PubChem (CID 105086496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).