3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid

C11H19N3O2 — CID 103004675

IUPAC3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
SMILESCC(C)C(NCCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-8(2)10(11(15)16)12-5-4-9-6-13-14(3)7-9/h6-8,10,12H,4-5H2,1-3H3,(H,15,16)
InChIKeyDLFQWVAHZGVBIS-UHFFFAOYSA-N
MW225.29 g/mol
LogP0.66
Rot. Bonds6

About 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid

3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid (PubChem CID 103004675) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
PubChem CID103004675
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
SMILESCC(C)C(NCCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H19N3O2/c1-8(2)10(11(15)16)12-5-4-9-6-13-14(3)7-9/h6-8,10,12H,4-5H2,1-3H3,(H,15,16)
InChIKeyDLFQWVAHZGVBIS-UHFFFAOYSA-N
XLogP0.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 80688858
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]pentanoic acid
CID 80689102
N,N-dimethyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]propanamide
CID 80688817
2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022
3-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 80689060
2-[2-(1-methylpyrazol-4-yl)ethylamino]propan-1-ol
CID 103000884
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654
4-[2-(1-methylpyrazol-4-yl)ethylamino]pentan-2-ol
CID 103001980
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689431
(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119194048
4-[2-(1-methylpyrazol-4-yl)ethylamino]pentan-1-ol
CID 103947686

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid (CID 103004675) is 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid is CC(C)C(NCCc1cnn(C)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid?
The InChIKey is DLFQWVAHZGVBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8(2)10(11(15)16)12-5-4-9-6-13-14(3)7-9/h6-8,10,12H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid?
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid is sourced from PubChem (CID 103004675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).