2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid

C9H16N4O2 — CID 165439104

IUPAC2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid
SMILESCCC(NCc1cn(C)nc1N)C(=O)O
InChIInChI=1S/C9H16N4O2/c1-3-7(9(14)15)11-4-6-5-13(2)12-8(6)10/h5,7,11H,3-4H2,1-2H3,(H2,10,12)(H,14,15)
InChIKeyRWQYWHINVLFOFT-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.04
Rot. Bonds5

About 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid

2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid (PubChem CID 165439104) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid
PubChem CID165439104
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid
SMILESCCC(NCc1cn(C)nc1N)C(=O)O
InChIInChI=1S/C9H16N4O2/c1-3-7(9(14)15)11-4-6-5-13(2)12-8(6)10/h5,7,11H,3-4H2,1-2H3,(H2,10,12)(H,14,15)
InChIKeyRWQYWHINVLFOFT-UHFFFAOYSA-N
XLogP-0.04
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(ethylaminomethyl)-1-methylpyrazol-3-amine
CID 165438711
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]propanamide
CID 112549216
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-N-pentan-3-ylpropanamide
CID 115886870
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutanamide
CID 106344336
2-(aminomethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]butanamide
CID 112668706
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 115991208
3-[(3-benzoyl-1-methylpyrazol-4-yl)methylamino]-2-oxo-4-phenylbutanamide
CID 167072965
methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 114283727
(2S)-2-[[2-[9-[2-[[[(1S)-1-carboxypropyl]amino]methyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]methylamino]butanoic acid
CID 166444723
2-[(2-bromo-5-fluorophenyl)methylamino]butanoic acid
CID 64667971
(2R)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828790
2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid
CID 19757064

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid (CID 165439104) is 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid is CCC(NCc1cn(C)nc1N)C(=O)O.
What is the InChIKey of 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid?
The InChIKey is RWQYWHINVLFOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-3-7(9(14)15)11-4-6-5-13(2)12-8(6)10/h5,7,11H,3-4H2,1-2H3,(H2,10,12)(H,14,15).
What are the key properties of 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid?
2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid has a molecular weight of 212.25 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-1-methylpyrazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 165439104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).