5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine

C13H14N4S — CID 65473488

IUPAC5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine
SMILESCc1nn(C)c(Nc2ccc3sccc3c2)c1N
InChIInChI=1S/C13H14N4S/c1-8-12(14)13(17(2)16-8)15-10-3-4-11-9(7-10)5-6-18-11/h3-7,15H,14H2,1-2H3
InChIKeyXYXHZSSVUWAFND-UHFFFAOYSA-N
MW258.35 g/mol
LogP3.27
Rot. Bonds2

About 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine

5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine (PubChem CID 65473488) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine
PubChem CID65473488
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine
SMILESCc1nn(C)c(Nc2ccc3sccc3c2)c1N
InChIInChI=1S/C13H14N4S/c1-8-12(14)13(17(2)16-8)15-10-3-4-11-9(7-10)5-6-18-11/h3-7,15H,14H2,1-2H3
InChIKeyXYXHZSSVUWAFND-UHFFFAOYSA-N
XLogP3.27
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine?
The IUPAC name of 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine (CID 65473488) is 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine is Cc1nn(C)c(Nc2ccc3sccc3c2)c1N.
What is the InChIKey of 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine?
The InChIKey is XYXHZSSVUWAFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c1-8-12(14)13(17(2)16-8)15-10-3-4-11-9(7-10)5-6-18-11/h3-7,15H,14H2,1-2H3.
What are the key properties of 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine?
5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine has a molecular weight of 258.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(1-benzothiophen-5-yl)-1,3-dimethylpyrazole-4,5-diamine is sourced from PubChem (CID 65473488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).