3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid

C16H11F2N3O3S — CID 141085073

IUPAC3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(Cn1ccc(-c2ccsc2C(=O)O)n1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H11F2N3O3S/c17-9-5-10(18)7-11(6-9)19-14(22)8-21-3-1-13(20-21)12-2-4-25-15(12)16(23)24/h1-7H,8H2,(H,19,22)(H,23,24)
InChIKeyZYPLGYXOHRKNQF-UHFFFAOYSA-N
MW363.35 g/mol
LogP3.23
Rot. Bonds5

About 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid

3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid (PubChem CID 141085073) has the molecular formula C16H11F2N3O3S and a molecular weight of 363.35 g/mol. Its IUPAC name is 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
PubChem CID141085073
Molecular FormulaC16H11F2N3O3S
Molecular Weight363.35 g/mol
Exact Mass363.05
IUPAC Name3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid
SMILESO=C(Cn1ccc(-c2ccsc2C(=O)O)n1)Nc1cc(F)cc(F)c1
InChIInChI=1S/C16H11F2N3O3S/c17-9-5-10(18)7-11(6-9)19-14(22)8-21-3-1-13(20-21)12-2-4-25-15(12)16(23)24/h1-7H,8H2,(H,19,22)(H,23,24)
InChIKeyZYPLGYXOHRKNQF-UHFFFAOYSA-N
XLogP3.23
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid (CID 141085073) is 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid is O=C(Cn1ccc(-c2ccsc2C(=O)O)n1)Nc1cc(F)cc(F)c1.
What is the InChIKey of 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
The InChIKey is ZYPLGYXOHRKNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O3S/c17-9-5-10(18)7-11(6-9)19-14(22)8-21-3-1-13(20-21)12-2-4-25-15(12)16(23)24/h1-7H,8H2,(H,19,22)(H,23,24).
What are the key properties of 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid?
3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(3,5-difluoroanilino)-2-oxoethyl]pyrazol-3-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 141085073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).