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3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine

C34H33BrCl2N8 — CID 159135549

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESClc1cc(-c2cnc3c(Br)cnn3c2)ccc1N1CCCCC1.Clc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1
InChIInChI=1S/C17H16BrClN4.C17H17ClN4/c18-14-10-21-23-11-13(9-20-17(14)23)12-4-5-16(15(19)8-12)22-6-2-1-3-7-22;18-15-10-13(4-5-16(15)21-8-2-1-3-9-21)14-11-19-17-6-7-20-22(17)12-14/h4-5,8-11H,1-3,6-7H2;4-7,10-12H,1-3,8-9H2
InChIKeyKHLCLSNZIJLNER-UHFFFAOYSA-N
MW704.50 g/mol
LogP8.84
Rot. Bonds4

About 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine

3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 159135549) has the molecular formula C34H33BrCl2N8 and a molecular weight of 704.50 g/mol. Its IUPAC name is 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine
PubChem CID159135549
Molecular FormulaC34H33BrCl2N8
Molecular Weight704.50 g/mol
Exact Mass702.14
IUPAC Name3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine
SMILESClc1cc(-c2cnc3c(Br)cnn3c2)ccc1N1CCCCC1.Clc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1
InChIInChI=1S/C17H16BrClN4.C17H17ClN4/c18-14-10-21-23-11-13(9-20-17(14)23)12-4-5-16(15(19)8-12)22-6-2-1-3-7-22;18-15-10-13(4-5-16(15)21-8-2-1-3-9-21)14-11-19-17-6-7-20-22(17)12-14/h4-5,8-11H,1-3,6-7H2;4-7,10-12H,1-3,8-9H2
InChIKeyKHLCLSNZIJLNER-UHFFFAOYSA-N
XLogP8.84
TPSA66.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.50
LogP ≤ 58.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine (CID 159135549) is 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine is Clc1cc(-c2cnc3c(Br)cnn3c2)ccc1N1CCCCC1.Clc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1.
What is the InChIKey of 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is KHLCLSNZIJLNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN4.C17H17ClN4/c18-14-10-21-23-11-13(9-20-17(14)23)12-4-5-16(15(19)8-12)22-6-2-1-3-7-22;18-15-10-13(4-5-16(15)21-8-2-1-3-9-21)14-11-19-17-6-7-20-22(17)12-14/h4-5,8-11H,1-3,6-7H2;4-7,10-12H,1-3,8-9H2.
What are the key properties of 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine?
3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 704.50 g/mol, XLogP of 8.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 159135549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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