3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid

C14H19N3O2S — CID 43727593

IUPAC3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
SMILESCc1nn(C)c(C)c1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C14H19N3O2S/c1-9-11(10(2)17(3)16-9)8-15-12(7-14(18)19)13-5-4-6-20-13/h4-6,12,15H,7-8H2,1-3H3,(H,18,19)
InChIKeyRSGDNZOKCNDUTK-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.40
Rot. Bonds6

About 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid

3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid (PubChem CID 43727593) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
PubChem CID43727593
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
SMILESCc1nn(C)c(C)c1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C14H19N3O2S/c1-9-11(10(2)17(3)16-9)8-15-12(7-14(18)19)13-5-4-6-20-13/h4-6,12,15H,7-8H2,1-3H3,(H,18,19)
InChIKeyRSGDNZOKCNDUTK-UHFFFAOYSA-N
XLogP2.40
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid (CID 43727593) is 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid is Cc1nn(C)c(C)c1CNC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid?
The InChIKey is RSGDNZOKCNDUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-9-11(10(2)17(3)16-9)8-15-12(7-14(18)19)13-5-4-6-20-13/h4-6,12,15H,7-8H2,1-3H3,(H,18,19).
What are the key properties of 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid?
3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 43727593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).