5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid

C17H13F3N2O3S — CID 58657326

IUPAC5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccn(CCc3ccc(OC(F)(F)F)cc3)n2)s1
InChIInChI=1S/C17H13F3N2O3S/c18-17(19,20)25-12-3-1-11(2-4-12)7-9-22-10-8-13(21-22)14-5-6-15(26-14)16(23)24/h1-6,8,10H,7,9H2,(H,23,24)
InChIKeyUYSXKQMHUUCZFX-UHFFFAOYSA-N
MW382.36 g/mol
LogP4.45
Rot. Bonds6

About 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid

5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 58657326) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID58657326
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccn(CCc3ccc(OC(F)(F)F)cc3)n2)s1
InChIInChI=1S/C17H13F3N2O3S/c18-17(19,20)25-12-3-1-11(2-4-12)7-9-22-10-8-13(21-22)14-5-6-15(26-14)16(23)24/h1-6,8,10H,7,9H2,(H,23,24)
InChIKeyUYSXKQMHUUCZFX-UHFFFAOYSA-N
XLogP4.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid (CID 58657326) is 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccn(CCc3ccc(OC(F)(F)F)cc3)n2)s1.
What is the InChIKey of 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is UYSXKQMHUUCZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c18-17(19,20)25-12-3-1-11(2-4-12)7-9-22-10-8-13(21-22)14-5-6-15(26-14)16(23)24/h1-6,8,10H,7,9H2,(H,23,24).
What are the key properties of 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 382.36 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58657326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).