methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate

C12H21N3O2 — CID 64800871

IUPACmethyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
SMILESCCC(C)n1ccc(CNC(C)C(=O)OC)n1
InChIInChI=1S/C12H21N3O2/c1-5-9(2)15-7-6-11(14-15)8-13-10(3)12(16)17-4/h6-7,9-10,13H,5,8H2,1-4H3
InChIKeyHQJIWWURBJTBCW-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.51
Rot. Bonds6

About methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate

methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate (PubChem CID 64800871) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
PubChem CID64800871
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
SMILESCCC(C)n1ccc(CNC(C)C(=O)OC)n1
InChIInChI=1S/C12H21N3O2/c1-5-9(2)15-7-6-11(14-15)8-13-10(3)12(16)17-4/h6-7,9-10,13H,5,8H2,1-4H3
InChIKeyHQJIWWURBJTBCW-UHFFFAOYSA-N
XLogP1.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate
CID 64801059
2-[(1-butan-2-ylpyrazol-3-yl)methylamino]acetamide
CID 64801986
2-[2-[(1-butan-2-ylpyrazol-3-yl)methylamino]ethoxy]acetamide
CID 106237971
methyl 2-[(1-cyclohexylpyrazol-3-yl)methylamino]propanoate
CID 64800870
2-amino-3-(1-butan-2-ylpyrazol-3-yl)propanamide
CID 64991110
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
CID 65026559
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 83188395
3-[(1-butan-2-ylpyrazol-3-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 106349604
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 64799338
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 64799716
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
CID 81359149

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate?
The IUPAC name of methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate (CID 64800871) is methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate is CCC(C)n1ccc(CNC(C)C(=O)OC)n1.
What is the InChIKey of methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate?
The InChIKey is HQJIWWURBJTBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-9(2)15-7-6-11(14-15)8-13-10(3)12(16)17-4/h6-7,9-10,13H,5,8H2,1-4H3.
What are the key properties of methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate?
methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate has a molecular weight of 239.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate is sourced from PubChem (CID 64800871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).