3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H18ClF3N4O2S — CID 2884512

About 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2884512) has the molecular formula C20H18ClF3N4O2S and a molecular weight of 470.90 g/mol. Its IUPAC name is 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 2884512
• Molecular Formula: C20H18ClF3N4O2S
• Molecular Weight: 470.90 g/mol
• Exact Mass: 470.08
• IUPAC Name: 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC(O)c1cccc(NC(=O)c2nn3c(c2Cl)NC(c2cccs2)CC3C(F)(F)F)c1
• InChI: InChI=1S/C20H18ClF3N4O2S/c1-10(29)11-4-2-5-12(8-11)25-19(30)17-16(21)18-26-13(14-6-3-7-31-14)9-15(20(22,23)24)28(18)27-17/h2-8,10,13,15,26,29H,9H2,1H3,(H,25,30)
• InChIKey: CTQREKOBNCIRTE-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 79.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.90
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2884512) is 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(O)c1cccc(NC(=O)c2nn3c(c2Cl)NC(c2cccs2)CC3C(F)(F)F)c1.

What is the InChIKey of 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is CTQREKOBNCIRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2S/c1-10(29)11-4-2-5-12(8-11)25-19(30)17-16(21)18-26-13(14-6-3-7-31-14)9-15(20(22,23)24)28(18)27-17/h2-8,10,13,15,26,29H,9H2,1H3,(H,25,30).

What are the key properties of 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 470.90 g/mol, XLogP of 5.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(1-hydroxyethyl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2884512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).