ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate

C15H27N3O2 — CID 82702685

IUPACethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate
SMILESCCOC(=O)CCCCCn1nc(CC)c(N)c1CC
InChIInChI=1S/C15H27N3O2/c1-4-12-15(16)13(5-2)18(17-12)11-9-7-8-10-14(19)20-6-3/h4-11,16H2,1-3H3
InChIKeyHPCKZDGXRWDXFG-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.71
Rot. Bonds9

About ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate

ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate (PubChem CID 82702685) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate
PubChem CID82702685
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate
SMILESCCOC(=O)CCCCCn1nc(CC)c(N)c1CC
InChIInChI=1S/C15H27N3O2/c1-4-12-15(16)13(5-2)18(17-12)11-9-7-8-10-14(19)20-6-3/h4-11,16H2,1-3H3
InChIKeyHPCKZDGXRWDXFG-UHFFFAOYSA-N
XLogP2.71
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(1-butyl-3,5-diethylpyrazol-4-yl)acetate
CID 79220548
methyl 2-(4-amino-3,5-diethylpyrazol-1-yl)acetate
CID 82703075
3,5-diethyl-1-(3-ethylsulfonylpropyl)pyrazol-4-amine
CID 82702521
diethyl icosanedioate
CID 5058538
3,5-diethyl-1-[2-(2-methoxyethoxy)ethyl]pyrazol-4-amine
CID 82702606
1-(2-butoxyethyl)-3,5-diethylpyrazol-4-amine
CID 82702120
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
diethyl hexanedioate
CID 160747628
ethyl decanoate;methanol
CID 161391102

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate?
The IUPAC name of ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate (CID 82702685) is ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate.
What is the SMILES notation for ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate?
The canonical SMILES for ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate is CCOC(=O)CCCCCn1nc(CC)c(N)c1CC.
What is the InChIKey of ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate?
The InChIKey is HPCKZDGXRWDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-4-12-15(16)13(5-2)18(17-12)11-9-7-8-10-14(19)20-6-3/h4-11,16H2,1-3H3.
What are the key properties of ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate?
ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate has a molecular weight of 281.40 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-amino-3,5-diethylpyrazol-1-yl)hexanoate is sourced from PubChem (CID 82702685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).