ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate

C12H21N3O2 — CID 170886041

IUPACethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-5-17-11(16)9(13)6-8-7-14-15-10(8)12(2,3)4/h7,9H,5-6,13H2,1-4H3,(H,14,15)
InChIKeyURGBTWIBJHDXJE-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.14
Rot. Bonds4

About ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate

ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate (PubChem CID 170886041) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate
PubChem CID170886041
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate
SMILESCCOC(=O)C(N)Cc1cn[nH]c1C(C)(C)C
InChIInChI=1S/C12H21N3O2/c1-5-17-11(16)9(13)6-8-7-14-15-10(8)12(2,3)4/h7,9H,5-6,13H2,1-4H3,(H,14,15)
InChIKeyURGBTWIBJHDXJE-UHFFFAOYSA-N
XLogP1.14
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-tert-butyl-1H-pyrazol-4-yl)-2-methylpropanoic acid
CID 83834819
methyl 2-amino-3-(5-methyl-1H-pyrazol-4-yl)propanoate;hydrochloride
CID 170884317
ethyl (2S)-2-amino-3-(1H-pyrazol-5-yl)propanoate
CID 94905304
3-(5-tert-butyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881636
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
2-amino-3-(5-methyl-1H-pyrazol-4-yl)propanoic acid
CID 62961134
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
ethyl 2-amino-3-[4-(4-ethylphenyl)-1H-pyrazol-5-yl]propanoate
CID 170885621
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
CID 14009054
ethyl 2-amino-3-(2-fluoro-3-pyridinyl)propanoate
CID 66518197
ethyl 2-amino-3-(2-hydroxyphenyl)propanoate;hydrochloride
CID 86133997
ethyl 5-(1-hydroxy-1-sulfanylethyl)-1H-pyrazole-4-carboxylate
CID 145046879

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate (CID 170886041) is ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate is CCOC(=O)C(N)Cc1cn[nH]c1C(C)(C)C.
What is the InChIKey of ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate?
The InChIKey is URGBTWIBJHDXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-17-11(16)9(13)6-8-7-14-15-10(8)12(2,3)4/h7,9H,5-6,13H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate?
ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate has a molecular weight of 239.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(5-tert-butyl-1H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 170886041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).