3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid

C16H15N3O2S — CID 11961288

IUPAC3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(Cc2ccccc2)Cc2ccsc2)n[nH]1
InChIInChI=1S/C16H15N3O2S/c20-16(21)14-8-15(18-17-14)19(10-13-6-7-22-11-13)9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,17,18)(H,20,21)
InChIKeyJTKZTOCSVOLUPY-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.38
Rot. Bonds6

About 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid

3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 11961288) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID11961288
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(Cc2ccccc2)Cc2ccsc2)n[nH]1
InChIInChI=1S/C16H15N3O2S/c20-16(21)14-8-15(18-17-14)19(10-13-6-7-22-11-13)9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,17,18)(H,20,21)
InChIKeyJTKZTOCSVOLUPY-UHFFFAOYSA-N
XLogP3.38
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid (CID 11961288) is 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(N(Cc2ccccc2)Cc2ccsc2)n[nH]1.
What is the InChIKey of 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is JTKZTOCSVOLUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c20-16(21)14-8-15(18-17-14)19(10-13-6-7-22-11-13)9-12-4-2-1-3-5-12/h1-8,11H,9-10H2,(H,17,18)(H,20,21).
What are the key properties of 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(thiophen-3-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 11961288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).