6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one

C14H24N2O — CID 83930077

IUPAC6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one
SMILESCCC(=O)CCC(CC)c1c(C)nn(C)c1C
InChIInChI=1S/C14H24N2O/c1-6-12(8-9-13(17)7-2)14-10(3)15-16(5)11(14)4/h12H,6-9H2,1-5H3
InChIKeyOHJBRPDEDQOBLZ-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.29
Rot. Bonds6

About 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one

6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one (PubChem CID 83930077) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one.

Molecular Properties

Compound Name6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one
PubChem CID83930077
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one
SMILESCCC(=O)CCC(CC)c1c(C)nn(C)c1C
InChIInChI=1S/C14H24N2O/c1-6-12(8-9-13(17)7-2)14-10(3)15-16(5)11(14)4/h12H,6-9H2,1-5H3
InChIKeyOHJBRPDEDQOBLZ-UHFFFAOYSA-N
XLogP3.29
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1,3,5-trimethylpyrazol-4-yl)propylamino]acetamide
CID 86789477
S-[3,4-dihydroxy-4-(1,3,5-trimethylpyrazol-4-yl)butyl] ethanethioate
CID 171875541
3-(methylamino)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-ol
CID 64812406
1-(1,3,5-trimethylpyrazol-4-yl)decan-1-ol
CID 105084964
2-[1-(1,3,5-trimethylpyrazol-4-yl)ethylamino]pentanoic acid
CID 65055851
6-(4-methoxy-2,3,6-trimethylphenyl)octan-3-one
CID 83939309
2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 119223550
6-phenyloctan-3-one
CID 83936524
4-methyl-1-(1,3,5-trimethylpyrazol-4-yl)heptan-2-one
CID 105091343
(1R)-2-bromo-1-(1,3,5-trimethylpyrazol-4-yl)ethanol
CID 83001320
3-methyl-4-(1,3,5-trimethylpyrazol-4-yl)pentan-1-amine
CID 83930058
1-(1,3,5-trimethylpyrazol-4-yl)pentan-1-amine
CID 115580072

Frequently Asked Questions

What is the IUPAC name of 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one?
The IUPAC name of 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one (CID 83930077) is 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one.
What is the SMILES notation for 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one?
The canonical SMILES for 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one is CCC(=O)CCC(CC)c1c(C)nn(C)c1C.
What is the InChIKey of 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one?
The InChIKey is OHJBRPDEDQOBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-6-12(8-9-13(17)7-2)14-10(3)15-16(5)11(14)4/h12H,6-9H2,1-5H3.
What are the key properties of 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one?
6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one has a molecular weight of 236.36 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3,5-trimethylpyrazol-4-yl)octan-3-one is sourced from PubChem (CID 83930077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).