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

C12H21N3O2 — CID 103013993

IUPACmethyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(C)CCc1cnn(C)c1
InChIInChI=1S/C12H21N3O2/c1-14(7-4-5-12(16)17-3)8-6-11-9-13-15(2)10-11/h9-10H,4-8H2,1-3H3
InChIKeyGPLTZKJMYAEOQG-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.85
Rot. Bonds7

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

methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate (PubChem CID 103013993) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate
PubChem CID103013993
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(C)CCc1cnn(C)c1
InChIInChI=1S/C12H21N3O2/c1-14(7-4-5-12(16)17-3)8-6-11-9-13-15(2)10-11/h9-10H,4-8H2,1-3H3
InChIKeyGPLTZKJMYAEOQG-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate
CID 34153497
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 61442435
N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylpropan-1-amine
CID 77093539
2-[methyl-[3-(1-methylpyrazol-4-yl)propyl]amino]acetic acid
CID 56703387
5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentanoic acid
CID 61442340
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propanehydrazide
CID 63583505
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
4-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzoic acid
CID 103004734
ethyl 3-[2-(1-methylpyrazol-4-yl)ethylamino]propanoate
CID 80689143
N,N-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanamide
CID 80689002
9-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]nonan-1-amine
CID 105343668

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate (CID 103013993) is methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate is COC(=O)CCCN(C)CCc1cnn(C)c1.
What is the InChIKey of methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate?
The InChIKey is GPLTZKJMYAEOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-14(7-4-5-12(16)17-3)8-6-11-9-13-15(2)10-11/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate?
methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate has a molecular weight of 239.32 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]butanoate is sourced from PubChem (CID 103013993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).