3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

C19H19F3N4O2S — CID 51599135

About 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 51599135) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
• PubChem CID: 51599135
• Molecular Formula: C19H19F3N4O2S
• Molecular Weight: 424.45 g/mol
• Exact Mass: 424.12
• IUPAC Name: 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
• SMILES: COCCC(=O)N1CC[C@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1
• InChI: InChI=1S/C19H19F3N4O2S/c1-28-7-5-18(27)25-6-4-12(11-25)13-10-17-23-14(15-3-2-8-29-15)9-16(19(20,21)22)26(17)24-13/h2-3,8-10,12H,4-7,11H2,1H3/t12-/m0/s1
• InChIKey: UCMNLKGCGFUVKW-LBPRGKRZSA-N
• XLogP: 3.83
• TPSA: 59.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.45
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?

The IUPAC name of 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 51599135) is 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

What is the SMILES notation for 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?

The canonical SMILES for 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is COCCC(=O)N1CC[C@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1.

What is the InChIKey of 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?

The InChIKey is UCMNLKGCGFUVKW-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-28-7-5-18(27)25-6-4-12(11-25)13-10-17-23-14(15-3-2-8-29-15)9-16(19(20,21)22)26(17)24-13/h2-3,8-10,12H,4-7,11H2,1H3/t12-/m0/s1.

What are the key properties of 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?

3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 424.45 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-1-[(3S)-3-[5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 51599135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).