2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid

C12H15N3O2S — CID 114158445

IUPAC2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(NCc1ccc(CC(=O)O)s1)c1cn[nH]c1
InChIInChI=1S/C12H15N3O2S/c1-8(9-5-14-15-6-9)13-7-11-3-2-10(18-11)4-12(16)17/h2-3,5-6,8,13H,4,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyWEVGJXIFDGUBOG-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.95
Rot. Bonds6

About 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid

2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid (PubChem CID 114158445) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
PubChem CID114158445
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
SMILESCC(NCc1ccc(CC(=O)O)s1)c1cn[nH]c1
InChIInChI=1S/C12H15N3O2S/c1-8(9-5-14-15-6-9)13-7-11-3-2-10(18-11)4-12(16)17/h2-3,5-6,8,13H,4,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyWEVGJXIFDGUBOG-UHFFFAOYSA-N
XLogP1.95
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
2-[5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82888377
methyl 2-[5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophen-2-yl]acetate
CID 82886056
2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]thiophen-2-yl]acetic acid
CID 82893950
1-phenyl-N-[[5-[(1-phenylethylamino)methyl]thiophen-2-yl]methyl]ethanamine
CID 78022429
5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258908
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103854906
2-[5-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894802
2-[5-[[1-(2,5-difluorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82886720
3-(1H-pyrazol-4-yl)butanoic acid
CID 82595364
2-[5-[(5-hydroxypentan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82888365
N-[(2-chlorophenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 103855026

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid (CID 114158445) is 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid is CC(NCc1ccc(CC(=O)O)s1)c1cn[nH]c1.
What is the InChIKey of 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid?
The InChIKey is WEVGJXIFDGUBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8(9-5-14-15-6-9)13-7-11-3-2-10(18-11)4-12(16)17/h2-3,5-6,8,13H,4,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid?
2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid has a molecular weight of 265.34 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 114158445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).