9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile

C17H10ClF9N4O3S — CID 155028459

About 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile

9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile (PubChem CID 155028459) has the molecular formula C17H10ClF9N4O3S and a molecular weight of 556.79 g/mol. Its IUPAC name is 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile.

Molecular Properties

• Compound Name: 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
• PubChem CID: 155028459
• Molecular Formula: C17H10ClF9N4O3S
• Molecular Weight: 556.79 g/mol
• Exact Mass: 556.00
• IUPAC Name: 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
• SMILES: N#Cc1nn2c(c1S(=O)C(F)(F)F)NC(CC(F)(F)F)(C(O)CO)c1cc(C(F)(F)F)cc(Cl)c1-2
• InChI: InChI=1S/C17H10ClF9N4O3S/c18-8-2-6(16(22,23)24)1-7-11(8)31-13(12(9(3-28)30-31)35(34)17(25,26)27)29-14(7,10(33)4-32)5-15(19,20)21/h1-2,10,29,32-33H,4-5H2
• InChIKey: XVUHDVOSASRYBK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 111.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?

The IUPAC name of 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile (CID 155028459) is 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile.

What is the SMILES notation for 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?

The canonical SMILES for 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile is N#Cc1nn2c(c1S(=O)C(F)(F)F)NC(CC(F)(F)F)(C(O)CO)c1cc(C(F)(F)F)cc(Cl)c1-2.

What is the InChIKey of 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?

The InChIKey is XVUHDVOSASRYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF9N4O3S/c18-8-2-6(16(22,23)24)1-7-11(8)31-13(12(9(3-28)30-31)35(34)17(25,26)27)29-14(7,10(33)4-32)5-15(19,20)21/h1-2,10,29,32-33H,4-5H2.

What are the key properties of 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile?

9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile has a molecular weight of 556.79 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile is sourced from PubChem (CID 155028459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).