pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C16H17F3N4OS — CID 1126661

About pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 1126661) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 1126661
• Molecular Formula: C16H17F3N4OS
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.11
• IUPAC Name: pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2)N1CCCC1
• InChI: InChI=1S/C16H17F3N4OS/c17-16(18,19)13-8-10(12-4-3-7-25-12)20-14-9-11(21-23(13)14)15(24)22-5-1-2-6-22/h3-4,7,9-10,13,20H,1-2,5-6,8H2/t10-,13-/m0/s1
• InChIKey: USGBJVGJHWIFPV-GWCFXTLKSA-N
• XLogP: 3.84
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.40
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 1126661) is pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1cccs1)N2)N1CCCC1.

What is the InChIKey of pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is USGBJVGJHWIFPV-GWCFXTLKSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c17-16(18,19)13-8-10(12-4-3-7-25-12)20-14-9-11(21-23(13)14)15(24)22-5-1-2-6-22/h3-4,7,9-10,13,20H,1-2,5-6,8H2/t10-,13-/m0/s1.

What are the key properties of pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 370.40 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for pyrrolidin-1-yl-[(5S,7S)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 1126661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).