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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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).