ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate

C12H21N3O3 — CID 114144039

IUPACethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate
SMILESCCOC(=O)CC(O)CNCCc1ccn(C)n1
InChIInChI=1S/C12H21N3O3/c1-3-18-12(17)8-11(16)9-13-6-4-10-5-7-15(2)14-10/h5,7,11,13,16H,3-4,6,8-9H2,1-2H3
InChIKeyXFXTVRQYZHZHOB-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.13
Rot. Bonds8

About ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate

ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate (PubChem CID 114144039) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate
PubChem CID114144039
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nameethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate
SMILESCCOC(=O)CC(O)CNCCc1ccn(C)n1
InChIInChI=1S/C12H21N3O3/c1-3-18-12(17)8-11(16)9-13-6-4-10-5-7-15(2)14-10/h5,7,11,13,16H,3-4,6,8-9H2,1-2H3
InChIKeyXFXTVRQYZHZHOB-UHFFFAOYSA-N
XLogP-0.13
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-4-[(1-methylpyrazol-3-yl)methylamino]butanoate
CID 103261820
(2S)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propane-1,2-diol
CID 106104702
ethyl 3-hydroxy-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]butanoate
CID 103251262
ethyl 3-hydroxy-4-(2-phenylethylamino)butanoate
CID 103234112
2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
1-(cyclopropylmethoxy)-3-[2-(1-methylpyrazol-3-yl)ethylamino]propan-2-ol
CID 106104833
ethyl 3-hydroxy-4-(2-thiophen-2-ylethylamino)butanoate
CID 103235530
ethyl 5-methyl-2-[2-(1-methylpyrazol-3-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 106106707
ethyl 3-[2-[2-(1-methylpyrazol-3-yl)ethylamino]-1,3-thiazol-4-yl]propanoate
CID 106106701
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
ethyl 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-hydroxybutanoate
CID 103266908
ethyl 3-hydroxy-4-(3-phenylpropylamino)butanoate
CID 103239817

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate (CID 114144039) is ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate is CCOC(=O)CC(O)CNCCc1ccn(C)n1.
What is the InChIKey of ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate?
The InChIKey is XFXTVRQYZHZHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-3-18-12(17)8-11(16)9-13-6-4-10-5-7-15(2)14-10/h5,7,11,13,16H,3-4,6,8-9H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate?
ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate has a molecular weight of 255.32 g/mol, XLogP of -0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[2-(1-methylpyrazol-3-yl)ethylamino]butanoate is sourced from PubChem (CID 114144039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).