4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol

C23H20BrN7O — CID 155102954

IUPAC4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(Br)c4n3)CC2)cc1
InChIInChI=1S/C23H20BrN7O/c24-19-15-26-31-22(30-20-4-2-1-3-16(20)14-25-30)13-21(27-23(19)31)29-11-9-28(10-12-29)17-5-7-18(32)8-6-17/h1-8,13-15,32H,9-12H2
InChIKeyIJGZWUHZNXWLNT-UHFFFAOYSA-N
MW490.37 g/mol
LogP3.86
Rot. Bonds3

About 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol

4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol (PubChem CID 155102954) has the molecular formula C23H20BrN7O and a molecular weight of 490.37 g/mol. Its IUPAC name is 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol
PubChem CID155102954
Molecular FormulaC23H20BrN7O
Molecular Weight490.37 g/mol
Exact Mass489.09
IUPAC Name4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(Br)c4n3)CC2)cc1
InChIInChI=1S/C23H20BrN7O/c24-19-15-26-31-22(30-20-4-2-1-3-16(20)14-25-30)13-21(27-23(19)31)29-11-9-28(10-12-29)17-5-7-18(32)8-6-17/h1-8,13-15,32H,9-12H2
InChIKeyIJGZWUHZNXWLNT-UHFFFAOYSA-N
XLogP3.86
TPSA74.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol?
The IUPAC name of 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol (CID 155102954) is 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3cc(-n4ncc5ccccc54)n4ncc(Br)c4n3)CC2)cc1.
What is the InChIKey of 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol?
The InChIKey is IJGZWUHZNXWLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN7O/c24-19-15-26-31-22(30-20-4-2-1-3-16(20)14-25-30)13-21(27-23(19)31)29-11-9-28(10-12-29)17-5-7-18(32)8-6-17/h1-8,13-15,32H,9-12H2.
What are the key properties of 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol?
4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol has a molecular weight of 490.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-bromo-7-indazol-1-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-1-yl]phenol is sourced from PubChem (CID 155102954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).