1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid

C8H5F3N2O2S — CID 2775691

IUPAC1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)O)sc21
InChIInChI=1S/C8H5F3N2O2S/c1-13-6-3(2-4(16-6)7(14)15)5(12-13)8(9,10)11/h2H,1H3,(H,14,15)
InChIKeyYBJKAEFBOTWXOW-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.35
Rot. Bonds1

About 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid

1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 2775691) has the molecular formula C8H5F3N2O2S and a molecular weight of 250.20 g/mol. Its IUPAC name is 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID2775691
Molecular FormulaC8H5F3N2O2S
Molecular Weight250.20 g/mol
Exact Mass250.00
IUPAC Name1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)O)sc21
InChIInChI=1S/C8H5F3N2O2S/c1-13-6-3(2-4(16-6)7(14)15)5(12-13)8(9,10)11/h2H,1H3,(H,14,15)
InChIKeyYBJKAEFBOTWXOW-UHFFFAOYSA-N
XLogP2.35
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid (CID 2775691) is 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid is Cn1nc(C(F)(F)F)c2cc(C(=O)O)sc21.
What is the InChIKey of 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is YBJKAEFBOTWXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O2S/c1-13-6-3(2-4(16-6)7(14)15)5(12-13)8(9,10)11/h2H,1H3,(H,14,15).
What are the key properties of 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 250.20 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 2775691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).