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

C26H24F3N5O4 — CID 134179011

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

methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate (PubChem CID 134179011) has the molecular formula C26H24F3N5O4 and a molecular weight of 527.50 g/mol. Its IUPAC name is methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate
• PubChem CID: 134179011
• Molecular Formula: C26H24F3N5O4
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.18
• IUPAC Name: methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate
• SMILES: COC(=O)c1cccc(C2CC(=O)N(c3cnn4c3CN(C(=O)Nc3cc(F)c(F)c(F)c3)[C@@H](C)C4)C2)c1
• InChI: InChI=1S/C26H24F3N5O4/c1-14-11-34-22(13-32(14)26(37)31-18-8-19(27)24(29)20(28)9-18)21(10-30-34)33-12-17(7-23(33)35)15-4-3-5-16(6-15)25(36)38-2/h3-6,8-10,14,17H,7,11-13H2,1-2H3,(H,31,37)/t14-,17?/m0/s1
• InChIKey: DEAHUDVUJOZTPW-MBIQTGHCSA-N
• XLogP: 4.04
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	4.04
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 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate?

The IUPAC name of methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate (CID 134179011) is methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate.

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

The canonical SMILES for methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate is COC(=O)c1cccc(C2CC(=O)N(c3cnn4c3CN(C(=O)Nc3cc(F)c(F)c(F)c3)[C@@H](C)C4)C2)c1.

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

The InChIKey is DEAHUDVUJOZTPW-MBIQTGHCSA-N. The full InChI is InChI=1S/C26H24F3N5O4/c1-14-11-34-22(13-32(14)26(37)31-18-8-19(27)24(29)20(28)9-18)21(10-30-34)33-12-17(7-23(33)35)15-4-3-5-16(6-15)25(36)38-2/h3-6,8-10,14,17H,7,11-13H2,1-2H3,(H,31,37)/t14-,17?/m0/s1.

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

methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate has a molecular weight of 527.50 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[1-[(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-5-oxopyrrolidin-3-yl]benzoate is sourced from PubChem (CID 134179011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).