2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid

C19H10ClF3N4O3S — CID 58191479

IUPAC2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2nccc(C(F)(F)F)n2n1
InChIInChI=1S/C19H10ClF3N4O3S/c20-10-3-1-9(2-4-10)16-15(18(29)30)12(8-31-16)25-17(28)11-7-14-24-6-5-13(19(21,22)23)27(14)26-11/h1-8H,(H,25,28)(H,29,30)
InChIKeyZRFJXDPEUDRMTI-UHFFFAOYSA-N
MW466.83 g/mol
LogP5.08
Rot. Bonds4

About 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid

2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid (PubChem CID 58191479) has the molecular formula C19H10ClF3N4O3S and a molecular weight of 466.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
PubChem CID58191479
Molecular FormulaC19H10ClF3N4O3S
Molecular Weight466.83 g/mol
Exact Mass466.01
IUPAC Name2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2nccc(C(F)(F)F)n2n1
InChIInChI=1S/C19H10ClF3N4O3S/c20-10-3-1-9(2-4-10)16-15(18(29)30)12(8-31-16)25-17(28)11-7-14-24-6-5-13(19(21,22)23)27(14)26-11/h1-8H,(H,25,28)(H,29,30)
InChIKeyZRFJXDPEUDRMTI-UHFFFAOYSA-N
XLogP5.08
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.83
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid (CID 58191479) is 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc2nccc(C(F)(F)F)n2n1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid?
The InChIKey is ZRFJXDPEUDRMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O3S/c20-10-3-1-9(2-4-10)16-15(18(29)30)12(8-31-16)25-17(28)11-7-14-24-6-5-13(19(21,22)23)27(14)26-11/h1-8H,(H,25,28)(H,29,30).
What are the key properties of 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid?
2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid has a molecular weight of 466.83 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[[7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).