1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one

C16H28N2O — CID 114976201

IUPAC1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one
SMILESCCCCCCC(=O)Cc1ccn(C(CC)CC)n1
InChIInChI=1S/C16H28N2O/c1-4-7-8-9-10-16(19)13-14-11-12-18(17-14)15(5-2)6-3/h11-12,15H,4-10,13H2,1-3H3
InChIKeyMDBJGVSOZRRFLV-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.33
Rot. Bonds10

About 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one

1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one (PubChem CID 114976201) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one.

Molecular Properties

Compound Name1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one
PubChem CID114976201
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one
SMILESCCCCCCC(=O)Cc1ccn(C(CC)CC)n1
InChIInChI=1S/C16H28N2O/c1-4-7-8-9-10-16(19)13-14-11-12-18(17-14)15(5-2)6-3/h11-12,15H,4-10,13H2,1-3H3
InChIKeyMDBJGVSOZRRFLV-UHFFFAOYSA-N
XLogP4.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.33
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-pentan-3-ylpyrazol-3-yl)decan-2-one
CID 114976149
1-(1-propan-2-ylpyrazol-3-yl)undecan-2-one
CID 114975653
1-(1-pentan-3-ylpyrazol-3-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558310
4-methoxy-1-(1-pentan-3-ylpyrazol-3-yl)butan-2-one
CID 64783167
4-amino-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-one
CID 116609163
2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)heptan-2-ol
CID 80557979
1-(2-chlorophenyl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 64783360
1-(cyclohexen-1-yl)-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-one
CID 116659647
1-(3,5-dimethylphenyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 114976128
6-amino-1-(1-propan-2-ylpyrazol-3-yl)heptan-2-one
CID 116610103
3-amino-3-methyl-1-(1-pentan-3-ylpyrazol-3-yl)pentan-2-one
CID 116590478
1-(3-methylcyclopentyl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanone
CID 65402570

Frequently Asked Questions

What is the IUPAC name of 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one?
The IUPAC name of 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one (CID 114976201) is 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one.
What is the SMILES notation for 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one?
The canonical SMILES for 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one is CCCCCCC(=O)Cc1ccn(C(CC)CC)n1.
What is the InChIKey of 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one?
The InChIKey is MDBJGVSOZRRFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-4-7-8-9-10-16(19)13-14-11-12-18(17-14)15(5-2)6-3/h11-12,15H,4-10,13H2,1-3H3.
What are the key properties of 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one?
1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one has a molecular weight of 264.41 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentan-3-ylpyrazol-3-yl)octan-2-one is sourced from PubChem (CID 114976201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).