ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate

C15H27N3O3 — CID 163321358

IUPACethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(OCCCCCCN)cn1
InChIInChI=1S/C15H27N3O3/c1-4-20-14(19)15(2,3)18-12-13(11-17-18)21-10-8-6-5-7-9-16/h11-12H,4-10,16H2,1-3H3
InChIKeyMWCRBDNSKIVPAW-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.08
Rot. Bonds10

About ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate

ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate (PubChem CID 163321358) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate
PubChem CID163321358
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Nameethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(OCCCCCCN)cn1
InChIInChI=1S/C15H27N3O3/c1-4-20-14(19)15(2,3)18-12-13(11-17-18)21-10-8-6-5-7-9-16/h11-12H,4-10,16H2,1-3H3
InChIKeyMWCRBDNSKIVPAW-UHFFFAOYSA-N
XLogP2.08
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.08
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-(5-aminopentoxy)pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 163321355
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
2-[4-(2-aminoethoxy)pyrazol-1-yl]-2-methyl-N-(oxan-4-yl)propanamide
CID 171364862
1-tert-butyl-4-ethoxypyrazole;ethane
CID 162757233
ethyl 2-[4-[(1-aminocyclohexanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoate;hydrochloride
CID 119345896
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
ethyl 2-[4-(5-aminopentoxy)phenyl]acetate
CID 162639944
ethyl 3-(1-methylpyrazol-4-yl)oxypropanoate
CID 116792106

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate (CID 163321358) is ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)n1cc(OCCCCCCN)cn1.
What is the InChIKey of ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate?
The InChIKey is MWCRBDNSKIVPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-4-20-14(19)15(2,3)18-12-13(11-17-18)21-10-8-6-5-7-9-16/h11-12H,4-10,16H2,1-3H3.
What are the key properties of ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate?
ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 297.40 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-aminohexoxy)pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 163321358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).