6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

C40H46BBrCl2N8O2 — CID 157152684

IUPAC6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESBrc1cnc2ccnn2c1.CC1(C)OB(c2ccc(N3CCCCC3)c(Cl)c2)OC1(C)C.Clc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1
InChIInChI=1S/C17H25BClNO2.C17H17ClN4.C6H4BrN3/c1-16(2)17(3,4)22-18(21-16)13-8-9-15(14(19)12-13)20-10-6-5-7-11-20;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;7-5-3-8-6-1-2-9-10(6)4-5/h8-9,12H,5-7,10-11H2,1-4H3;4-7,10-12H,1-3,8-9H2;1-4H
InChIKeyALLATJXWVYDTLA-UHFFFAOYSA-N
MW832.48 g/mol
LogP9.16
Rot. Bonds4

About 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine

6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (PubChem CID 157152684) has the molecular formula C40H46BBrCl2N8O2 and a molecular weight of 832.48 g/mol. Its IUPAC name is 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.

Molecular Properties

Compound Name6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
PubChem CID157152684
Molecular FormulaC40H46BBrCl2N8O2
Molecular Weight832.48 g/mol
Exact Mass830.24
IUPAC Name6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
SMILESBrc1cnc2ccnn2c1.CC1(C)OB(c2ccc(N3CCCCC3)c(Cl)c2)OC1(C)C.Clc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1
InChIInChI=1S/C17H25BClNO2.C17H17ClN4.C6H4BrN3/c1-16(2)17(3,4)22-18(21-16)13-8-9-15(14(19)12-13)20-10-6-5-7-11-20;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;7-5-3-8-6-1-2-9-10(6)4-5/h8-9,12H,5-7,10-11H2,1-4H3;4-7,10-12H,1-3,8-9H2;1-4H
InChIKeyALLATJXWVYDTLA-UHFFFAOYSA-N
XLogP9.16
TPSA85.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.48
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine with MolForge

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Related Compounds

2-Bromo-6-(trifluoromethyl)pyridine;5-chloropyrazolo[1,5-a]pyrimidine;5-(2-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidine;2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;5-[2-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidine
CID 158030714
3-Bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine
CID 118894241
3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157777942
2-bromoacetaldehyde;3-bromo-6-chloroimidazo[1,2-b]pyridazine;6-chloroimidazo[1,2-b]pyridazine;4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-N,N-dimethylaniline;6-chloropyridazin-3-amine;N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158152636
6-Bromopyrazolo[1,5-a]pyrimidine;1-[2-isocyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;2-piperidin-1-yl-5-pyrazolo[1,5-a]pyrimidin-6-ylbenzonitrile
CID 159064126
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
3-Bromo-5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]pyridin-2-amine;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-(1-methylpyrazol-4-yl)pyridin-2-amine;deuterio(fluoro)methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159319054
3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;2-deuterio-4-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;2-deuterio-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 159380982
3-(2-Chloro-5-ethylpyrimidin-4-yl)pyrazolo[1,5-a]pyridine;2,4-dichloro-5-ethylpyrimidine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine;hydrofluoride
CID 159869199
5-Bromopyridin-3-amine;5-[1-(3-chloro-6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;1-(3-chloro-6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159886006
3-Bromo-6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;4-[6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 159942443
3-bromo-6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidine;5-[6-[4-[(2R,6S)-2,6-dimethylpiperidin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 159989418

Frequently Asked Questions

What is the IUPAC name of 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The IUPAC name of 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine (CID 157152684) is 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine.
What is the SMILES notation for 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The canonical SMILES for 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is Brc1cnc2ccnn2c1.CC1(C)OB(c2ccc(N3CCCCC3)c(Cl)c2)OC1(C)C.Clc1cc(-c2cnc3ccnn3c2)ccc1N1CCCCC1.
What is the InChIKey of 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
The InChIKey is ALLATJXWVYDTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BClNO2.C17H17ClN4.C6H4BrN3/c1-16(2)17(3,4)22-18(21-16)13-8-9-15(14(19)12-13)20-10-6-5-7-11-20;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;7-5-3-8-6-1-2-9-10(6)4-5/h8-9,12H,5-7,10-11H2,1-4H3;4-7,10-12H,1-3,8-9H2;1-4H.
What are the key properties of 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine?
6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine has a molecular weight of 832.48 g/mol, XLogP of 9.16, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyrazolo[1,5-a]pyrimidine;6-(3-chloro-4-piperidin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine;1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine is sourced from PubChem (CID 157152684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).