3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid

C13H18N2O2S — CID 61415382

IUPAC3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid
SMILESCCc1nn(CCC(C)C)c2sc(C(=O)O)cc12
InChIInChI=1S/C13H18N2O2S/c1-4-10-9-7-11(13(16)17)18-12(9)15(14-10)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyZLABBWOXIRMNMK-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.40
Rot. Bonds5

About 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid

3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid (PubChem CID 61415382) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid
PubChem CID61415382
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid
SMILESCCc1nn(CCC(C)C)c2sc(C(=O)O)cc12
InChIInChI=1S/C13H18N2O2S/c1-4-10-9-7-11(13(16)17)18-12(9)15(14-10)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyZLABBWOXIRMNMK-UHFFFAOYSA-N
XLogP3.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid?
The IUPAC name of 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid (CID 61415382) is 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid is CCc1nn(CCC(C)C)c2sc(C(=O)O)cc12.
What is the InChIKey of 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid?
The InChIKey is ZLABBWOXIRMNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-10-9-7-11(13(16)17)18-12(9)15(14-10)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid?
3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid has a molecular weight of 266.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid is sourced from PubChem (CID 61415382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).