ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate

C12H21N3O2 — CID 55040533

IUPACethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cnn(CC)c1
InChIInChI=1S/C12H21N3O2/c1-4-15-10-11(8-13-15)9-14(3)7-6-12(16)17-5-2/h8,10H,4-7,9H2,1-3H3
InChIKeyMXTLXYXBFZRAHL-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.29
Rot. Bonds7

About ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate

ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate (PubChem CID 55040533) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate
PubChem CID55040533
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)Cc1cnn(CC)c1
InChIInChI=1S/C12H21N3O2/c1-4-15-10-11(8-13-15)9-14(3)7-6-12(16)17-5-2/h8,10H,4-7,9H2,1-3H3
InChIKeyMXTLXYXBFZRAHL-UHFFFAOYSA-N
XLogP1.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxopentanoate
CID 103484374
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-methylacetamide
CID 19619348
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]benzoic acid
CID 62126061
4-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]aniline
CID 62127965
2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N'-hydroxyethanimidamide
CID 76936309
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492
ethyl 3-[(4-amino-1-ethylpyrazole-3-carbonyl)-methylamino]propanoate
CID 65358214
ethyl 2-[4-(aminomethyl)pyrazol-1-yl]acetate
CID 122240626
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
N'-[(1-ethylpyrazol-4-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79652366
3-[[(1-ethylpyrazol-4-yl)methyl-methylamino]methyl]-5-methyl-1,2-oxazole-4-carboxylic acid
CID 138003915
3-[tert-butyl-[(1-ethylpyrazol-4-yl)methyl]amino]propanoic acid
CID 62125700

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate (CID 55040533) is ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate is CCOC(=O)CCN(C)Cc1cnn(CC)c1.
What is the InChIKey of ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate?
The InChIKey is MXTLXYXBFZRAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-15-10-11(8-13-15)9-14(3)7-6-12(16)17-5-2/h8,10H,4-7,9H2,1-3H3.
What are the key properties of ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate?
ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate has a molecular weight of 239.32 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-ethylpyrazol-4-yl)methyl-methylamino]propanoate is sourced from PubChem (CID 55040533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).