tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C29H29Cl2N5O2 — CID 10256985

About tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10256985) has the molecular formula C29H29Cl2N5O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 10256985
• Molecular Formula: C29H29Cl2N5O2
• Molecular Weight: 550.49 g/mol
• Exact Mass: 549.17
• IUPAC Name: tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C29H29Cl2N5O2/c1-17-13-24(34-15-21-14-20(34)16-35(21)28(37)38-29(2,3)4)36-27(32-17)25(18-9-11-19(30)12-10-18)26(33-36)22-7-5-6-8-23(22)31/h5-13,20-21H,14-16H2,1-4H3/t20-,21-/m0/s1
• InChIKey: QGVDTDQYUHRPAT-SFTDATJTSA-N
• XLogP: 6.88
• TPSA: 62.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 10256985) is tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.

What is the InChIKey of tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is QGVDTDQYUHRPAT-SFTDATJTSA-N. The full InChI is InChI=1S/C29H29Cl2N5O2/c1-17-13-24(34-15-21-14-20(34)16-35(21)28(37)38-29(2,3)4)36-27(32-17)25(18-9-11-19(30)12-10-18)26(33-36)22-7-5-6-8-23(22)31/h5-13,20-21H,14-16H2,1-4H3/t20-,21-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 550.49 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[2-(2-chlorophenyl)-3-(4-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10256985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).