2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C27H35ClFN5O2 — CID 138749470

About 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 138749470) has the molecular formula C27H35ClFN5O2 and a molecular weight of 516.06 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 138749470
• Molecular Formula: C27H35ClFN5O2
• Molecular Weight: 516.06 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: CC1(C)CC2CC(C)(C1)CC(C)(NC(=O)N1CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C1)C2
• InChI: InChI=1S/C27H35ClFN5O2/c1-25(2)10-16-11-26(3,14-25)15-27(4,12-16)31-24(36)33-7-8-34-20(13-33)21(23(30)35)22(32-34)17-5-6-19(29)18(28)9-17/h5-6,9,16H,7-8,10-15H2,1-4H3,(H2,30,35)(H,31,36)
• InChIKey: ZDJQWEGTJQWYNI-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.06
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 138749470) is 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is CC1(C)CC2CC(C)(C1)CC(C)(NC(=O)N1CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C1)C2.

What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The InChIKey is ZDJQWEGTJQWYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN5O2/c1-25(2)10-16-11-26(3,14-25)15-27(4,12-16)31-24(36)33-7-8-34-20(13-33)21(23(30)35)22(32-34)17-5-6-19(29)18(28)9-17/h5-6,9,16H,7-8,10-15H2,1-4H3,(H2,30,35)(H,31,36).

What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 516.06 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-5-N-(1,3,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 138749470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).