Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate

C₂₃H₂₉FN₆O₄ — CID 118061527

About Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate

Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 118061527) has the molecular formula C₂₃H₂₉FN₆O₄ and a molecular weight of 472.52 g/mol. Its IUPAC name is propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 118061527
• Molecular Formula: C₂₃H₂₉FN₆O₄
• Molecular Weight: 472.52 g/mol
• Exact Mass: 472.22
• IUPAC Name: propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1
• InChI: InChI=1S/C23H29FN6O4/c1-14(2)34-23(33)28-8-6-17(7-9-28)26-22(32)29-10-11-30-18(13-29)19(21(25)31)20(27-30)15-4-3-5-16(24)12-15/h3-5,12,14,17H,6-11,13H2,1-2H3,(H2,25,31)(H,26,32)
• InChIKey: XDHDKZMPXDXXKX-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 122.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.52
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate (CID 118061527) is propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(NC(=O)N2CCn3nc(-c4cccc(F)c4)c(C(N)=O)c3C2)CC1.

What is the InChIKey of Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is XDHDKZMPXDXXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O4/c1-14(2)34-23(33)28-8-6-17(7-9-28)26-22(32)29-10-11-30-18(13-29)19(21(25)31)20(27-30)15-4-3-5-16(24)12-15/h3-5,12,14,17H,6-11,13H2,1-2H3,(H2,25,31)(H,26,32).

What are the key properties of Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate?

Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 472.52 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl 4-[[3-carbamoyl-2-(3-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118061527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118061527 — identifiers, structure, computed properties (public domain)

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