2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid

C14H17N3O2 — CID 114144038

IUPAC2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
SMILESCn1ccc(CCNCc2ccccc2C(=O)O)n1
InChIInChI=1S/C14H17N3O2/c1-17-9-7-12(16-17)6-8-15-10-11-4-2-3-5-13(11)14(18)19/h2-5,7,9,15H,6,8,10H2,1H3,(H,18,19)
InChIKeyYTEKMQDDXUYZKL-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.45
Rot. Bonds6

About 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid

2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid (PubChem CID 114144038) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
PubChem CID114144038
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
SMILESCn1ccc(CCNCc2ccccc2C(=O)O)n1
InChIInChI=1S/C14H17N3O2/c1-17-9-7-12(16-17)6-8-15-10-11-4-2-3-5-13(11)14(18)19/h2-5,7,9,15H,6,8,10H2,1H3,(H,18,19)
InChIKeyYTEKMQDDXUYZKL-UHFFFAOYSA-N
XLogP1.45
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.45
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-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541
3-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 106105555
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid
CID 106036131
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 106104145
2-[[(1-ethylpyrazol-3-yl)methylamino]methyl]benzoic acid;hydrochloride
CID 126966178
2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
(2S)-2-amino-N-[2-(1-methylpyrazol-3-yl)ethyl]-2-phenylacetamide
CID 106105015
N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113461526
2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid
CID 106105581
2-hydroxy-2-methyl-3-[2-(1-methylpyrazol-3-yl)ethylamino]propanoic acid
CID 106104661

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid (CID 114144038) is 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid is Cn1ccc(CCNCc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid?
The InChIKey is YTEKMQDDXUYZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-9-7-12(16-17)6-8-15-10-11-4-2-3-5-13(11)14(18)19/h2-5,7,9,15H,6,8,10H2,1H3,(H,18,19).
What are the key properties of 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid?
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 114144038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).