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

C16H21N3O2 — CID 106105581

IUPAC2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCCc2ccn(C)n2)cc1
InChIInChI=1S/C16H21N3O2/c1-12(16(20)21)14-5-3-13(4-6-14)11-17-9-7-15-8-10-19(2)18-15/h3-6,8,10,12,17H,7,9,11H2,1-2H3,(H,20,21)
InChIKeyQJZYEXRCPIFTNT-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.94
Rot. Bonds7

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

2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid (PubChem CID 106105581) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid
PubChem CID106105581
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNCCc2ccn(C)n2)cc1
InChIInChI=1S/C16H21N3O2/c1-12(16(20)21)14-5-3-13(4-6-14)11-17-9-7-15-8-10-19(2)18-15/h3-6,8,10,12,17H,7,9,11H2,1-2H3,(H,20,21)
InChIKeyQJZYEXRCPIFTNT-UHFFFAOYSA-N
XLogP1.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.94
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

N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626931
2-(1-methylpyrazol-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 104626899
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
CID 114144038
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
N-(furan-3-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626797
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 106106029
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626984
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
CID 103262203
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
CID 103266589
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid (CID 106105581) is 2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNCCc2ccn(C)n2)cc1.
What is the InChIKey of 2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid?
The InChIKey is QJZYEXRCPIFTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(16(20)21)14-5-3-13(4-6-14)11-17-9-7-15-8-10-19(2)18-15/h3-6,8,10,12,17H,7,9,11H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid?
2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid has a molecular weight of 287.36 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 106105581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).