2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid

C12H15N3O3S — CID 166263763

IUPAC2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid
SMILESCOc1nn(C)cc1CNC(C(=O)O)c1cccs1
InChIInChI=1S/C12H15N3O3S/c1-15-7-8(11(14-15)18-2)6-13-10(12(16)17)9-4-3-5-19-9/h3-5,7,10,13H,6H2,1-2H3,(H,16,17)
InChIKeyNOYJCGWXLHCSLG-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.41
Rot. Bonds6

About 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid

2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid (PubChem CID 166263763) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid
PubChem CID166263763
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid
SMILESCOc1nn(C)cc1CNC(C(=O)O)c1cccs1
InChIInChI=1S/C12H15N3O3S/c1-15-7-8(11(14-15)18-2)6-13-10(12(16)17)9-4-3-5-19-9/h3-5,7,10,13H,6H2,1-2H3,(H,16,17)
InChIKeyNOYJCGWXLHCSLG-UHFFFAOYSA-N
XLogP1.41
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid (CID 166263763) is 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid is COc1nn(C)cc1CNC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid?
The InChIKey is NOYJCGWXLHCSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-15-7-8(11(14-15)18-2)6-13-10(12(16)17)9-4-3-5-19-9/h3-5,7,10,13H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid?
2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid has a molecular weight of 281.34 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-1-methylpyrazol-4-yl)methylamino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 166263763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).