1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one

C17H30N2O2 — CID 82699731

IUPAC1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(CC)nn(CCOCCC(C)C)c1CC
InChIInChI=1S/C17H30N2O2/c1-6-14-17(16(20)8-3)15(7-2)19(18-14)10-12-21-11-9-13(4)5/h13H,6-12H2,1-5H3
InChIKeyKBUVODXNJHJTIK-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.66
Rot. Bonds10

About 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one

1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one (PubChem CID 82699731) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one
PubChem CID82699731
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1c(CC)nn(CCOCCC(C)C)c1CC
InChIInChI=1S/C17H30N2O2/c1-6-14-17(16(20)8-3)15(7-2)19(18-14)10-12-21-11-9-13(4)5/h13H,6-12H2,1-5H3
InChIKeyKBUVODXNJHJTIK-UHFFFAOYSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.66
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

1-[1-(2-ethoxyethyl)-3,5-diethylpyrazol-4-yl]propan-1-one
CID 82697993
1-[3,5-diethyl-1-(2-propan-2-yloxyethyl)pyrazol-4-yl]ethanone
CID 82697422
1-(3,5-diethyl-1-propan-2-ylpyrazol-4-yl)propan-1-one
CID 82698096
3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-amine
CID 82702606
1-[3,5-diethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]propan-1-one
CID 82699624
3,5-diethyl-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-4-nitrosopyrazole
CID 122632892
3,5-diethyl-1-(2-propoxyethyl)pyrazol-4-amine
CID 106452722
3,5-diethyl-1-(2-propoxyethyl)pyrazole-4-carbaldehyde
CID 106457360
1-[1-(2-butoxyethyl)-3,5-diethylpyrazol-4-yl]-N-methylethanamine
CID 82698129
N-[[3,5-diethyl-1-[2-(2-methylpropoxy)ethyl]pyrazol-4-yl]methyl]propan-2-amine
CID 106457431
1-(2-butoxyethyl)-3,5-diethylpyrazol-4-amine
CID 82702120
1-(3,5-diethyl-1-pentylpyrazol-4-yl)ethanol
CID 82698165

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one (CID 82699731) is 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one is CCC(=O)c1c(CC)nn(CCOCCC(C)C)c1CC.
What is the InChIKey of 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one?
The InChIKey is KBUVODXNJHJTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-6-14-17(16(20)8-3)15(7-2)19(18-14)10-12-21-11-9-13(4)5/h13H,6-12H2,1-5H3.
What are the key properties of 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one?
1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one has a molecular weight of 294.44 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-diethyl-1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 82699731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).