ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate

C11H19N3O2 — CID 64668955

IUPACethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1cnn(C)c1
InChIInChI=1S/C11H19N3O2/c1-4-10(11(15)16-5-2)12-6-9-7-13-14(3)8-9/h7-8,10,12H,4-6H2,1-3H3
InChIKeyYRLPPAKUIGYGGK-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.85
Rot. Bonds6

About ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate

ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate (PubChem CID 64668955) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate
PubChem CID64668955
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate
SMILESCCOC(=O)C(CC)NCc1cnn(C)c1
InChIInChI=1S/C11H19N3O2/c1-4-10(11(15)16-5-2)12-6-9-7-13-14(3)8-9/h7-8,10,12H,4-6H2,1-3H3
InChIKeyYRLPPAKUIGYGGK-UHFFFAOYSA-N
XLogP0.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]pentanoate
CID 83040611
ethyl 2-chloro-3-(1-methylpyrazol-4-yl)propanoate
CID 83197701
ethyl 2-amino-4-(1-methylpyrazol-4-yl)butanoate
CID 103002910
2-amino-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 61349106
ethyl 2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]butanoate
CID 64669570
1-ethoxy-3-methyl-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 103271036
methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate
CID 103258279
1-cyclopropyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 64920356
2-methyl-6-[(1-methylpyrazol-4-yl)methylamino]heptanoic acid
CID 65289043
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 43085339
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
methyl (2R,3R)-2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-phenylpropanoate
CID 97223127

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate?
The IUPAC name of ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate (CID 64668955) is ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate.
What is the SMILES notation for ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate?
The canonical SMILES for ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate is CCOC(=O)C(CC)NCc1cnn(C)c1.
What is the InChIKey of ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate?
The InChIKey is YRLPPAKUIGYGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-4-10(11(15)16-5-2)12-6-9-7-13-14(3)8-9/h7-8,10,12H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate?
ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate has a molecular weight of 225.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methylpyrazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 64668955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).