5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C12H9ClF3N3O2S — CID 135636182

IUPAC5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c1NC(c1ccc(Cl)s1)CC2C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2S/c13-9-2-1-7(22-9)6-3-8(12(14,15)16)19-10(18-6)5(4-17-19)11(20)21/h1-2,4,6,8,18H,3H2,(H,20,21)
InChIKeyWUZLBDWVXNBJGV-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.96
Rot. Bonds2

About 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 135636182) has the molecular formula C12H9ClF3N3O2S and a molecular weight of 351.74 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID135636182
Molecular FormulaC12H9ClF3N3O2S
Molecular Weight351.74 g/mol
Exact Mass351.01
IUPAC Name5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESO=C(O)c1cnn2c1NC(c1ccc(Cl)s1)CC2C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2S/c13-9-2-1-7(22-9)6-3-8(12(14,15)16)19-10(18-6)5(4-17-19)11(20)21/h1-2,4,6,8,18H,3H2,(H,20,21)
InChIKeyWUZLBDWVXNBJGV-UHFFFAOYSA-N
XLogP3.96
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 135636182) is 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is O=C(O)c1cnn2c1NC(c1ccc(Cl)s1)CC2C(F)(F)F.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is WUZLBDWVXNBJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2S/c13-9-2-1-7(22-9)6-3-8(12(14,15)16)19-10(18-6)5(4-17-19)11(20)21/h1-2,4,6,8,18H,3H2,(H,20,21).
What are the key properties of 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 351.74 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 135636182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).