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

C13H7F3N2O2S — CID 7144596

IUPAC1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)10-8-6-9(12(19)20)21-11(8)18(17-10)7-4-2-1-3-5-7/h1-6H,(H,19,20)
InChIKeyIBFRNWNJNFZWRH-UHFFFAOYSA-N
MW312.27 g/mol
LogP3.80
Rot. Bonds2

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

1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid (PubChem CID 7144596) has the molecular formula C13H7F3N2O2S and a molecular weight of 312.27 g/mol. Its IUPAC name is 1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid
PubChem CID7144596
Molecular FormulaC13H7F3N2O2S
Molecular Weight312.27 g/mol
Exact Mass312.02
IUPAC Name1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1
InChIInChI=1S/C13H7F3N2O2S/c14-13(15,16)10-8-6-9(12(19)20)21-11(8)18(17-10)7-4-2-1-3-5-7/h1-6H,(H,19,20)
InChIKeyIBFRNWNJNFZWRH-UHFFFAOYSA-N
XLogP3.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The IUPAC name of 1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid (CID 7144596) is 1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid is O=C(O)c1cc2c(C(F)(F)F)nn(-c3ccccc3)c2s1.
What is the InChIKey of 1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
The InChIKey is IBFRNWNJNFZWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-13(15,16)10-8-6-9(12(19)20)21-11(8)18(17-10)7-4-2-1-3-5-7/h1-6H,(H,19,20).
What are the key properties of 1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid?
1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxylic acid is sourced from PubChem (CID 7144596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).