1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H6F3N3O2S — CID 134610296

IUPAC1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccnc3ccsc23)c1C(F)(F)F
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)10-6(11(19)20)5-17-18(10)8-1-3-16-7-2-4-21-9(7)8/h1-5H,(H,19,20)
InChIKeyDHXWHHZGEIXVHX-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.20
Rot. Bonds2

About 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 134610296) has the molecular formula C12H6F3N3O2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID134610296
Molecular FormulaC12H6F3N3O2S
Molecular Weight313.26 g/mol
Exact Mass313.01
IUPAC Name1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccnc3ccsc23)c1C(F)(F)F
InChIInChI=1S/C12H6F3N3O2S/c13-12(14,15)10-6(11(19)20)5-17-18(10)8-1-3-16-7-2-4-21-9(7)8/h1-5H,(H,19,20)
InChIKeyDHXWHHZGEIXVHX-UHFFFAOYSA-N
XLogP3.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 134610296) is 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccnc3ccsc23)c1C(F)(F)F.
What is the InChIKey of 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is DHXWHHZGEIXVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F3N3O2S/c13-12(14,15)10-6(11(19)20)5-17-18(10)8-1-3-16-7-2-4-21-9(7)8/h1-5H,(H,19,20).
What are the key properties of 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 313.26 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thieno[3,2-b]pyridin-7-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 134610296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).