ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride

C14H26ClN3O3 — CID 163321355

IUPACethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride
SMILESCCOC(=O)C(C)(C)n1cc(OCCCCCN)cn1.Cl
InChIInChI=1S/C14H25N3O3.ClH/c1-4-19-13(18)14(2,3)17-11-12(10-16-17)20-9-7-5-6-8-15;/h10-11H,4-9,15H2,1-3H3;1H
InChIKeyVICNKAKNUAPXGQ-UHFFFAOYSA-N
MW319.83 g/mol
LogP2.11
Rot. Bonds9

About ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride

ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride (PubChem CID 163321355) has the molecular formula C14H26ClN3O3 and a molecular weight of 319.83 g/mol. Its IUPAC name is ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride
PubChem CID163321355
Molecular FormulaC14H26ClN3O3
Molecular Weight319.83 g/mol
Exact Mass319.17
IUPAC Nameethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride
SMILESCCOC(=O)C(C)(C)n1cc(OCCCCCN)cn1.Cl
InChIInChI=1S/C14H25N3O3.ClH/c1-4-19-13(18)14(2,3)17-11-12(10-16-17)20-9-7-5-6-8-15;/h10-11H,4-9,15H2,1-3H3;1H
InChIKeyVICNKAKNUAPXGQ-UHFFFAOYSA-N
XLogP2.11
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate
CID 163321358
4-(1-ethylpyrazol-4-yl)oxybutan-1-amine
CID 116800659
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
ethyl 2-[4-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 119822675
ethyl 2-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoate
CID 119345899
ethyl 2-[4-[(1-aminocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 119345896
2-[4-(2-aminoethoxy)pyrazol-1-yl]-2-methyl-N-(oxan-4-yl)propanamide
CID 171364862
ethyl 2-[4-[[4-(methoxymethyl)piperidine-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 120639200
1-tert-butyl-4-ethoxypyrazole;ethane
CID 162757233
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
2-methyl-2-[4-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid
CID 132990752
2-methyl-2-[4-(2-methylpropoxy)pyrazol-1-yl]propanoic acid
CID 132990749

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride?
The IUPAC name of ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride (CID 163321355) is ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride?
The canonical SMILES for ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride is CCOC(=O)C(C)(C)n1cc(OCCCCCN)cn1.Cl.
What is the InChIKey of ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride?
The InChIKey is VICNKAKNUAPXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3.ClH/c1-4-19-13(18)14(2,3)17-11-12(10-16-17)20-9-7-5-6-8-15;/h10-11H,4-9,15H2,1-3H3;1H.
What are the key properties of ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride?
ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride has a molecular weight of 319.83 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 163321355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).