3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

C₄₄H₄₃Br₂Cl₂F₃N₁₀ — CID 159468118

About 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 159468118) has the molecular formula C₄₄H₄₃Br₂Cl₂F₃N₁₀ and a molecular weight of 999.61 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 159468118
• Molecular Formula: C₄₄H₄₃Br₂Cl₂F₃N₁₀
• Molecular Weight: 999.61 g/mol
• Exact Mass: 996.14
• IUPAC Name: 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CCN1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.FC(F)(F)c1cccc(CN2CCC(Nc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)CC2)c1
• InChI: InChI=1S/C25H22BrClF3N5.C19H21BrClN5/c26-20-14-31-35-23(13-22(33-24(20)35)19-6-1-2-7-21(19)27)32-18-8-10-34(11-9-18)15-16-4-3-5-17(12-16)25(28,29)30;1-2-25-9-7-13(8-10-25)23-18-11-17(14-5-3-4-6-16(14)21)24-19-15(20)12-22-26(18)19/h1-7,12-14,18,32H,8-11,15H2;3-6,11-13,23H,2,7-10H2,1H3
• InChIKey: LVLHSBJUDYXPEQ-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 90.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.61
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 159468118) is 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is CCN1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.FC(F)(F)c1cccc(CN2CCC(Nc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)CC2)c1.

What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is LVLHSBJUDYXPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClF3N5.C19H21BrClN5/c26-20-14-31-35-23(13-22(33-24(20)35)19-6-1-2-7-21(19)27)32-18-8-10-34(11-9-18)15-16-4-3-5-17(12-16)25(28,29)30;1-2-25-9-7-13(8-10-25)23-18-11-17(14-5-3-4-6-16(14)21)24-19-15(20)12-22-26(18)19/h1-7,12-14,18,32H,8-11,15H2;3-6,11-13,23H,2,7-10H2,1H3.

What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 999.61 g/mol, XLogP of 11.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-chlorophenyl)-N-(1-ethylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 159468118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159468118 — identifiers, structure, computed properties (public domain)

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