methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate

C12H21N3O2 — CID 106757059

IUPACmethyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate
SMILESCOC(=O)C(NC(C)c1ccnn1C)C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)11(12(16)17-5)14-9(3)10-6-7-13-15(10)4/h6-9,11,14H,1-5H3
InChIKeyMVVBCTFKAGYWCP-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.27
Rot. Bonds5

About methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate

methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate (PubChem CID 106757059) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate
PubChem CID106757059
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate
SMILESCOC(=O)C(NC(C)c1ccnn1C)C(C)C
InChIInChI=1S/C12H21N3O2/c1-8(2)11(12(16)17-5)14-9(3)10-6-7-13-15(10)4/h6-9,11,14H,1-5H3
InChIKeyMVVBCTFKAGYWCP-UHFFFAOYSA-N
XLogP1.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(2-methylpyrazol-3-yl)ethyl]prop-2-enamide
CID 167843954
methyl (2S)-3-methyl-2-[1-(1H-pyrazol-5-yl)ethylamino]butanoate
CID 61142605
1-methoxy-N-[1-(2-methylpyrazol-3-yl)ethyl]butan-2-amine
CID 106757835
4-[1-(2-methylpyrazol-3-yl)ethylamino]butanamide
CID 106757536
N-[1-(2-methylpyrazol-3-yl)ethyl]-1-pyridin-4-ylethanamine
CID 106756922
4-methoxy-3-[1-(2-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106757809
2-[1-(2-methylpyrazol-3-yl)ethylamino]-N-propan-2-ylacetamide
CID 106757076
methyl 3-methyl-2-[1-(1,3-thiazol-2-yl)ethylamino]butanoate
CID 64993357
4-(2-methylpyrazol-3-yl)pentan-2-one
CID 64719612
N-[(1R)-1-(furan-2-yl)ethyl]-1-(2-methylpyrazol-3-yl)ethanamine
CID 106757976
methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
CID 93043992
methyl (2S)-3-methyl-2-[1-[2-(trifluoromethyl)phenyl]ethylamino]butanoate
CID 43452194

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate (CID 106757059) is methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate is COC(=O)C(NC(C)c1ccnn1C)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate?
The InChIKey is MVVBCTFKAGYWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)11(12(16)17-5)14-9(3)10-6-7-13-15(10)4/h6-9,11,14H,1-5H3.
What are the key properties of methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate?
methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate has a molecular weight of 239.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[1-(2-methylpyrazol-3-yl)ethylamino]butanoate is sourced from PubChem (CID 106757059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).