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

C15H19N3O2 — CID 60782827

IUPAC4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c19-15(20)7-4-8-16-9-14-10-17-18(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,10,12,16H,4,7-9,11H2,(H,19,20)
InChIKeyAVEGWHXJIZZERC-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.89
Rot. Bonds8

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

4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid (PubChem CID 60782827) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
PubChem CID60782827
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C15H19N3O2/c19-15(20)7-4-8-16-9-14-10-17-18(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,10,12,16H,4,7-9,11H2,(H,19,20)
InChIKeyAVEGWHXJIZZERC-UHFFFAOYSA-N
XLogP1.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.89
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

N'-[(1-benzylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 55025337
N'-[(1-benzylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888359
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
N-[(1-benzylpyrazol-4-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037268
N-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]methanesulfonamide
CID 86776302
4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid
CID 106936422
N-[(1-benzylpyrazol-4-yl)methyl]-3-propan-2-yloxypropan-1-amine
CID 43392652
4-[[(1-benzylpyrazol-4-yl)methylamino]methyl]benzamide
CID 86809283
7-[(1-benzylpyrazole-4-carbonyl)amino]heptanoic acid
CID 71943614
3-[(1-benzylpyrazol-4-yl)amino]propanoic acid
CID 82539638
2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129185
3-[3-[(1-benzylpyrazol-4-yl)methylamino]propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 31559652

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid (CID 60782827) is 4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid is O=C(O)CCCNCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid?
The InChIKey is AVEGWHXJIZZERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c19-15(20)7-4-8-16-9-14-10-17-18(12-14)11-13-5-2-1-3-6-13/h1-3,5-6,10,12,16H,4,7-9,11H2,(H,19,20).
What are the key properties of 4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid?
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid has a molecular weight of 273.34 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid is sourced from PubChem (CID 60782827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).