4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid

C10H15N3O2 — CID 106936422

IUPAC4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid
SMILESC=Cn1cc(CNCCCC(=O)O)cn1
InChIInChI=1S/C10H15N3O2/c1-2-13-8-9(7-12-13)6-11-5-3-4-10(14)15/h2,7-8,11H,1,3-6H2,(H,14,15)
InChIKeyXJGUSCBYCGSLEM-UHFFFAOYSA-N
MW209.25 g/mol
LogP0.94
Rot. Bonds7

About 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid

4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid (PubChem CID 106936422) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid
PubChem CID106936422
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid
SMILESC=Cn1cc(CNCCCC(=O)O)cn1
InChIInChI=1S/C10H15N3O2/c1-2-13-8-9(7-12-13)6-11-5-3-4-10(14)15/h2,7-8,11H,1,3-6H2,(H,14,15)
InChIKeyXJGUSCBYCGSLEM-UHFFFAOYSA-N
XLogP0.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(1-ethenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107302920
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
CID 60782827
N-[(1-ethenylpyrazol-4-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 106937156
N-[(1-ethenylpyrazol-4-yl)methyl]-5-methoxypentan-1-amine
CID 107094675
N-[(1-ethenylpyrazol-4-yl)methyl]hydroxylamine
CID 106937175
N-[(1-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175
3-cyclopentyl-N-[(1-ethenylpyrazol-4-yl)methyl]propan-1-amine
CID 107094620
N-[(1-ethenylpyrazol-4-yl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 106935533
N-[(1-ethenylpyrazol-4-yl)methyl]-3-(1H-imidazol-2-yl)propan-1-amine
CID 106937408
tert-butyl N-cyclopropyl-N-[3-[(1-ethenylpyrazol-4-yl)methylamino]propyl]carbamate
CID 107094696
2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 106935437
N-[(1-ethenylpyrazol-4-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 106936815

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid (CID 106936422) is 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid is C=Cn1cc(CNCCCC(=O)O)cn1.
What is the InChIKey of 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid?
The InChIKey is XJGUSCBYCGSLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-2-13-8-9(7-12-13)6-11-5-3-4-10(14)15/h2,7-8,11H,1,3-6H2,(H,14,15).
What are the key properties of 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid?
4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid has a molecular weight of 209.25 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 106936422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).