ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate

C9H14ClN3O2 — CID 170884718

IUPACethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1nn(C)cc1Cl
InChIInChI=1S/C9H14ClN3O2/c1-3-15-9(14)7(11)4-8-6(10)5-13(2)12-8/h5,7H,3-4,11H2,1-2H3
InChIKeyHRDADLYPSDGVBO-UHFFFAOYSA-N
MW231.68 g/mol
LogP0.51
Rot. Bonds4

About ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate

ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate (PubChem CID 170884718) has the molecular formula C9H14ClN3O2 and a molecular weight of 231.68 g/mol. Its IUPAC name is ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate
PubChem CID170884718
Molecular FormulaC9H14ClN3O2
Molecular Weight231.68 g/mol
Exact Mass231.08
IUPAC Nameethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate
SMILESCCOC(=O)C(N)Cc1nn(C)cc1Cl
InChIInChI=1S/C9H14ClN3O2/c1-3-15-9(14)7(11)4-8-6(10)5-13(2)12-8/h5,7H,3-4,11H2,1-2H3
InChIKeyHRDADLYPSDGVBO-UHFFFAOYSA-N
XLogP0.51
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 ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoic acid;hydrochloride
CID 146676036
ethyl 2-amino-3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 66518191
ethyl 2-amino-3-(4-bromo-1-ethylpyrazol-3-yl)propanoate
CID 170885477
4-chloro-1-methyl-3-(2-methylbutyl)pyrazole
CID 88999147
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 2-amino-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)amino]propanoate
CID 114281397
ethyl 2-[(3-ethyl-1-methylpyrazol-4-yl)amino]propanoate
CID 104700571
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
ethyl 4-(4-chloro-1-methylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 19279135
ethyl 2-amino-3-(6-amino-2,3-dichlorophenyl)propanoate
CID 131698761
ethyl 2-amino-3-(2-chloro-5-methyl-4-pyrrolidin-1-ylphenyl)propanoate
CID 170885766
ethyl 2-amino-3-(2,5-dichloro-4-piperidin-1-ylphenyl)propanoate
CID 170885745

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate?
The IUPAC name of ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate (CID 170884718) is ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate is CCOC(=O)C(N)Cc1nn(C)cc1Cl.
What is the InChIKey of ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate?
The InChIKey is HRDADLYPSDGVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O2/c1-3-15-9(14)7(11)4-8-6(10)5-13(2)12-8/h5,7H,3-4,11H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate?
ethyl 2-amino-3-(4-chloro-1-methylpyrazol-3-yl)propanoate has a molecular weight of 231.68 g/mol, XLogP of 0.51, 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-chloro-1-methylpyrazol-3-yl)propanoate is sourced from PubChem (CID 170884718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).