3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid

C12H15N3O2S — CID 43727772

IUPAC3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1[nH]ncc1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H15N3O2S/c1-8-9(7-14-15-8)6-13-10(5-12(16)17)11-3-2-4-18-11/h2-4,7,10,13H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJQPRZSPICIHMLU-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.09
Rot. Bonds6

About 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43727772) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID43727772
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCc1[nH]ncc1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C12H15N3O2S/c1-8-9(7-14-15-8)6-13-10(5-12(16)17)11-3-2-4-18-11/h2-4,7,10,13H,5-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyJQPRZSPICIHMLU-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 43727772) is 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid is Cc1[nH]ncc1CNC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is JQPRZSPICIHMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-8-9(7-14-15-8)6-13-10(5-12(16)17)11-3-2-4-18-11/h2-4,7,10,13H,5-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 265.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).