3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid

C16H21N3O3 — CID 119139161

IUPAC3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H21N3O3/c20-9-8-18(7-6-16(21)22)11-15-10-17-19(13-15)12-14-4-2-1-3-5-14/h1-5,10,13,20H,6-9,11-12H2,(H,21,22)
InChIKeyAYODMHGTNYRFSA-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.20
Rot. Bonds9

About 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid

3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid (PubChem CID 119139161) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid
PubChem CID119139161
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid
SMILESO=C(O)CCN(CCO)Cc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C16H21N3O3/c20-9-8-18(7-6-16(21)22)11-15-10-17-19(13-15)12-14-4-2-1-3-5-14/h1-5,10,13,20H,6-9,11-12H2,(H,21,22)
InChIKeyAYODMHGTNYRFSA-UHFFFAOYSA-N
XLogP1.20
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-benzylpyrazol-4-yl)methyl-(3-chloroprop-2-enyl)amino]ethanol
CID 111488919
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
3-[ethyl-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]amino]propanoic acid
CID 65062810
2-[4-[[4-[2-[benzyl(2-hydroxyethyl)amino]acetyl]pyrazol-1-yl]methyl]phenyl]-1-(1-benzylpyrazol-4-yl)ethanone
CID 166122307
3-[(1-benzylpyrazol-4-yl)amino]propanoic acid
CID 82539638
4-[(1-benzylpyrazol-4-yl)methylamino]butanoic acid
CID 60782827
3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
2-[(1-ethylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 62128238
2-[benzyl-[2-(4-bromopyrazol-1-yl)ethyl]amino]ethanol
CID 111113292
azane;3-(dibenzylamino)propanoic acid
CID 162310692
2-[(1-benzylpyrazol-4-yl)methylamino]ethanol;hydrochloride
CID 54592708
5-(1-benzylpyrazol-4-yl)-3-oxopentanamide
CID 166794222

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid?
The IUPAC name of 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid (CID 119139161) is 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid?
The canonical SMILES for 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid is O=C(O)CCN(CCO)Cc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid?
The InChIKey is AYODMHGTNYRFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c20-9-8-18(7-6-16(21)22)11-15-10-17-19(13-15)12-14-4-2-1-3-5-14/h1-5,10,13,20H,6-9,11-12H2,(H,21,22).
What are the key properties of 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid?
3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpyrazol-4-yl)methyl-(2-hydroxyethyl)amino]propanoic acid is sourced from PubChem (CID 119139161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).