methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate

C20H20F3N5O4 — CID 145440329

About methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate

methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate (PubChem CID 145440329) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate
• PubChem CID: 145440329
• Molecular Formula: C20H20F3N5O4
• Molecular Weight: 451.41 g/mol
• Exact Mass: 451.15
• IUPAC Name: methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CCC(=O)N1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H](C)C2
• InChI: InChI=1S/C20H20F3N5O4/c1-10-8-27-16(15(7-24-27)28-14(19(30)32-2)3-4-17(28)29)9-26(10)20(31)25-11-5-12(21)18(23)13(22)6-11/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,25,31)/t10-,14-/m0/s1
• InChIKey: OCPUHFVLLBURKS-HZMBPMFUSA-N
• XLogP: 2.40
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.41
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate (CID 145440329) is methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCC(=O)N1c1cnn2c1CN(C(=O)Nc1cc(F)c(F)c(F)c1)[C@@H](C)C2.

What is the InChIKey of methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate?

The InChIKey is OCPUHFVLLBURKS-HZMBPMFUSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-10-8-27-16(15(7-24-27)28-14(19(30)32-2)3-4-17(28)29)9-26(10)20(31)25-11-5-12(21)18(23)13(22)6-11/h5-7,10,14H,3-4,8-9H2,1-2H3,(H,25,31)/t10-,14-/m0/s1.

What are the key properties of methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate?

methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate has a molecular weight of 451.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 145440329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).