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

C14H9F3N2O2S — CID 2341204

IUPAC3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)O)cc12
InChIInChI=1S/C14H9F3N2O2S/c1-7-10-6-11(13(20)21)22-12(10)19(18-7)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,20,21)
InChIKeyZUGVILCKSWTFMF-UHFFFAOYSA-N
MW326.30 g/mol
LogP4.11
Rot. Bonds2

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

3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 2341204) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID2341204
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)O)cc12
InChIInChI=1S/C14H9F3N2O2S/c1-7-10-6-11(13(20)21)22-12(10)19(18-7)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,20,21)
InChIKeyZUGVILCKSWTFMF-UHFFFAOYSA-N
XLogP4.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2776541
Methyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 652252
1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2764166
ethyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 678008
3-methyl-1-phenyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 802154
1-(4-fluorophenyl)-3-methyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 2329100
1-Methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2775691
5-(4-Methyl-3,5-diphenylpyrazol-1-yl)thiophene-2-carboxylic acid
CID 59179237
1-(4-chlorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2314951
1-Benzyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 2363686
1-(4-Fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester
CID 2999178
1-[(4-chlorophenyl)methyl]-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
CID 4985598

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid (CID 2341204) is 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid is Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)O)cc12.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is ZUGVILCKSWTFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c1-7-10-6-11(13(20)21)22-12(10)19(18-7)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,20,21).
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid?
3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)phenyl]thieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 2341204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).