5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid

C17H13F3N2O2S — CID 58657302

IUPAC5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(C(F)(F)F)n(CCc3ccccc3)n2)s1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)15-10-12(13-6-7-14(25-13)16(23)24)21-22(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,23,24)
InChIKeyBAWVRSZNUTUNIK-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.57
Rot. Bonds5

About 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid

5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 58657302) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID58657302
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Name5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cc(C(F)(F)F)n(CCc3ccccc3)n2)s1
InChIInChI=1S/C17H13F3N2O2S/c18-17(19,20)15-10-12(13-6-7-14(25-13)16(23)24)21-22(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,23,24)
InChIKeyBAWVRSZNUTUNIK-UHFFFAOYSA-N
XLogP4.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid (CID 58657302) is 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2cc(C(F)(F)F)n(CCc3ccccc3)n2)s1.
What is the InChIKey of 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is BAWVRSZNUTUNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c18-17(19,20)15-10-12(13-6-7-14(25-13)16(23)24)21-22(15)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,23,24).
What are the key properties of 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid?
5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-phenylethyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58657302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).