2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid

C11H13N3O2S — CID 54959684

IUPAC2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid
SMILESCC(NCc1cn[nH]c1-c1cccs1)C(=O)O
InChIInChI=1S/C11H13N3O2S/c1-7(11(15)16)12-5-8-6-13-14-10(8)9-3-2-4-17-9/h2-4,6-7,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyOGDMRIYJAUDVIE-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.70
Rot. Bonds5

About 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid

2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid (PubChem CID 54959684) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid
PubChem CID54959684
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid
SMILESCC(NCc1cn[nH]c1-c1cccs1)C(=O)O
InChIInChI=1S/C11H13N3O2S/c1-7(11(15)16)12-5-8-6-13-14-10(8)9-3-2-4-17-9/h2-4,6-7,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyOGDMRIYJAUDVIE-UHFFFAOYSA-N
XLogP1.70
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanamide
CID 54950520
(2R)-N-cyclopentyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanamide
CID 95205075
1-thiophen-2-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43233218
2-methyl-1-thiophen-2-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 43233315
(1R)-1-cyclohexyl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81384549
1-piperidin-1-yl-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 43791776
N-[(1-methylcyclopropyl)methyl]-1-(5-thiophen-2-yl-1H-pyrazol-4-yl)methanamine
CID 103724288
3-(5-thiophen-2-yl-1H-pyrazol-4-yl)propanoic acid
CID 39096230
(1R)-1-(3-fluorophenyl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81368214
1-(4-methyl-1,2,4-triazol-3-yl)-N-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43783908
4-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]butanamide
CID 60863763
N-tert-butyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]acetamide;hydrochloride
CID 86776335

Frequently Asked Questions

What is the IUPAC name of 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid (CID 54959684) is 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid is CC(NCc1cn[nH]c1-c1cccs1)C(=O)O.
What is the InChIKey of 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid?
The InChIKey is OGDMRIYJAUDVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7(11(15)16)12-5-8-6-13-14-10(8)9-3-2-4-17-9/h2-4,6-7,12H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid?
2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid has a molecular weight of 251.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 54959684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).