2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid

C15H13N3O2S — CID 123338622

IUPAC2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid
SMILESNc1cc(-c2ccsc2)nn1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H13N3O2S/c16-14-8-13(11-5-6-21-9-11)17-18(14)12-3-1-10(2-4-12)7-15(19)20/h1-6,8-9H,7,16H2,(H,19,20)
InChIKeyQTWUPCGHKVDYAP-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.81
Rot. Bonds4

About 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid

2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid (PubChem CID 123338622) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid
PubChem CID123338622
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid
SMILESNc1cc(-c2ccsc2)nn1-c1ccc(CC(=O)O)cc1
InChIInChI=1S/C15H13N3O2S/c16-14-8-13(11-5-6-21-9-11)17-18(14)12-3-1-10(2-4-12)7-15(19)20/h1-6,8-9H,7,16H2,(H,19,20)
InChIKeyQTWUPCGHKVDYAP-UHFFFAOYSA-N
XLogP2.81
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid (CID 123338622) is 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid is Nc1cc(-c2ccsc2)nn1-c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid?
The InChIKey is QTWUPCGHKVDYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-14-8-13(11-5-6-21-9-11)17-18(14)12-3-1-10(2-4-12)7-15(19)20/h1-6,8-9H,7,16H2,(H,19,20).
What are the key properties of 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid?
2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid has a molecular weight of 299.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-3-thiophen-3-ylpyrazol-1-yl)phenyl]acetic acid is sourced from PubChem (CID 123338622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).