ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate

C9H14ClN3O2 — CID 165485934

IUPACethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate
SMILESCCOC(=O)C(N)C(C)n1cc(Cl)cn1
InChIInChI=1S/C9H14ClN3O2/c1-3-15-9(14)8(11)6(2)13-5-7(10)4-12-13/h4-6,8H,3,11H2,1-2H3
InChIKeyLXPUXVJUUNPYCO-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.99
Rot. Bonds4

About ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate

ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate (PubChem CID 165485934) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate
PubChem CID165485934
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Nameethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate
SMILESCCOC(=O)C(N)C(C)n1cc(Cl)cn1
InChIInChI=1S/C9H14ClN3O2/c1-3-15-9(14)8(11)6(2)13-5-7(10)4-12-13/h4-6,8H,3,11H2,1-2H3
InChIKeyLXPUXVJUUNPYCO-UHFFFAOYSA-N
XLogP0.99
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-(4-propylpyrazol-1-yl)butanoate
CID 165495609
ethyl 2-amino-4-(4-chloropyrazol-1-yl)-2-methylpentanoate
CID 64705267
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
(2R)-2-(4-chloropyrazol-1-yl)butanoic acid
CID 7017286
3-(4-chloropyrazol-1-yl)-N-ethyl-2-methylbutan-1-amine
CID 81018676
3-(4-chloropyrazol-1-yl)butan-2-one
CID 61036179
ethyl (2R)-2-(4-methylpyrazol-1-yl)propanoate
CID 7017156
ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate
CID 165490170
ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid
CID 160900881
2-(4-chloropyrazol-1-yl)butan-1-amine
CID 25248254
(2R)-2-(4-chloropyrazol-1-yl)butanoate
CID 7017285
ethyl 4-(4-chloropyrazol-1-yl)-2-(cyclopropylamino)-2-methylpentanoate
CID 64705271

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate?
The IUPAC name of ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate (CID 165485934) is ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate.
What is the SMILES notation for ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate?
The canonical SMILES for ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate is CCOC(=O)C(N)C(C)n1cc(Cl)cn1.
What is the InChIKey of ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate?
The InChIKey is LXPUXVJUUNPYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-3-15-9(14)8(11)6(2)13-5-7(10)4-12-13/h4-6,8H,3,11H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate?
ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate has a molecular weight of 231.68 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(4-chloropyrazol-1-yl)butanoate is sourced from PubChem (CID 165485934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).