3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine

C44H47BrN8 — CID 158044709

IUPAC3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESBrc1cnn2cc(-c3ccc(CCN4CCCCC4)cc3)cnc12.c1ccc(-c2cnn3cc(-c4ccc(CCN5CCCCC5)cc4)cnc23)cc1
InChIInChI=1S/C25H26N4.C19H21BrN4/c1-3-7-22(8-4-1)24-18-27-29-19-23(17-26-25(24)29)21-11-9-20(10-12-21)13-16-28-14-5-2-6-15-28;20-18-13-22-24-14-17(12-21-19(18)24)16-6-4-15(5-7-16)8-11-23-9-2-1-3-10-23/h1,3-4,7-12,17-19H,2,5-6,13-16H2;4-7,12-14H,1-3,8-11H2
InChIKeyFITRXSJICWVGLD-UHFFFAOYSA-N
MW767.82 g/mol
LogP9.28
Rot. Bonds9

About 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine

3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 158044709) has the molecular formula C44H47BrN8 and a molecular weight of 767.82 g/mol. Its IUPAC name is 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID158044709
Molecular FormulaC44H47BrN8
Molecular Weight767.82 g/mol
Exact Mass766.31
IUPAC Name3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine
SMILESBrc1cnn2cc(-c3ccc(CCN4CCCCC4)cc3)cnc12.c1ccc(-c2cnn3cc(-c4ccc(CCN5CCCCC5)cc4)cnc23)cc1
InChIInChI=1S/C25H26N4.C19H21BrN4/c1-3-7-22(8-4-1)24-18-27-29-19-23(17-26-25(24)29)21-11-9-20(10-12-21)13-16-28-14-5-2-6-15-28;20-18-13-22-24-14-17(12-21-19(18)24)16-6-4-15(5-7-16)8-11-23-9-2-1-3-10-23/h1,3-4,7-12,17-19H,2,5-6,13-16H2;4-7,12-14H,1-3,8-11H2
InChIKeyFITRXSJICWVGLD-UHFFFAOYSA-N
XLogP9.28
TPSA66.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.82
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine (CID 158044709) is 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine is Brc1cnn2cc(-c3ccc(CCN4CCCCC4)cc3)cnc12.c1ccc(-c2cnn3cc(-c4ccc(CCN5CCCCC5)cc4)cnc23)cc1.
What is the InChIKey of 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is FITRXSJICWVGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4.C19H21BrN4/c1-3-7-22(8-4-1)24-18-27-29-19-23(17-26-25(24)29)21-11-9-20(10-12-21)13-16-28-14-5-2-6-15-28;20-18-13-22-24-14-17(12-21-19(18)24)16-6-4-15(5-7-16)8-11-23-9-2-1-3-10-23/h1,3-4,7-12,17-19H,2,5-6,13-16H2;4-7,12-14H,1-3,8-11H2.
What are the key properties of 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine?
3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 767.82 g/mol, XLogP of 9.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine;3-phenyl-6-[4-(2-piperidin-1-ylethyl)phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 158044709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).