2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C26H29Cl2FN4O2 — CID 159374609

About 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 159374609) has the molecular formula C26H29Cl2FN4O2 and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 159374609
• Molecular Formula: C26H29Cl2FN4O2
• Molecular Weight: 519.45 g/mol
• Exact Mass: 518.17
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: CC12CC3CC(Cl)(C1)CC(CC(=O)N1CCn4nc(-c5ccc(F)c(Cl)c5)c(C(N)=O)c4C1)(C3)C2
• InChI: InChI=1S/C26H29Cl2FN4O2/c1-24-7-15-8-25(12-24,14-26(28,9-15)13-24)10-20(34)32-4-5-33-19(11-32)21(23(30)35)22(31-33)16-2-3-18(29)17(27)6-16/h2-3,6,15H,4-5,7-14H2,1H3,(H2,30,35)
• InChIKey: LKDORZITMBUHRS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 159374609) is 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is CC12CC3CC(Cl)(C1)CC(CC(=O)N1CCn4nc(-c5ccc(F)c(Cl)c5)c(C(N)=O)c4C1)(C3)C2.

What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is LKDORZITMBUHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN4O2/c1-24-7-15-8-25(12-24,14-26(28,9-15)13-24)10-20(34)32-4-5-33-19(11-32)21(23(30)35)22(31-33)16-2-3-18(29)17(27)6-16/h2-3,6,15H,4-5,7-14H2,1H3,(H2,30,35).

What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 519.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-5-[2-(3-chloro-5-methyl-1-adamantyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 159374609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).