[1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine

C18H19BrClN5 — CID 66875416

IUPAC[1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C18H19BrClN5/c19-14-11-22-25-17(24-7-5-12(10-21)6-8-24)9-16(23-18(14)25)13-3-1-2-4-15(13)20/h1-4,9,11-12H,5-8,10,21H2
InChIKeyXSYOFQABUZTUJJ-UHFFFAOYSA-N
MW420.74 g/mol
LogP3.99
Rot. Bonds3

About [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine

[1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine (PubChem CID 66875416) has the molecular formula C18H19BrClN5 and a molecular weight of 420.74 g/mol. Its IUPAC name is [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine
PubChem CID66875416
Molecular FormulaC18H19BrClN5
Molecular Weight420.74 g/mol
Exact Mass419.05
IUPAC Name[1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine
SMILESNCC1CCN(c2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
InChIInChI=1S/C18H19BrClN5/c19-14-11-22-25-17(24-7-5-12(10-21)6-8-24)9-16(23-18(14)25)13-3-1-2-4-15(13)20/h1-4,9,11-12H,5-8,10,21H2
InChIKeyXSYOFQABUZTUJJ-UHFFFAOYSA-N
XLogP3.99
TPSA59.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine (CID 66875416) is [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine is NCC1CCN(c2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.
What is the InChIKey of [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine?
The InChIKey is XSYOFQABUZTUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrClN5/c19-14-11-22-25-17(24-7-5-12(10-21)6-8-24)9-16(23-18(14)25)13-3-1-2-4-15(13)20/h1-4,9,11-12H,5-8,10,21H2.
What are the key properties of [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine?
[1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine has a molecular weight of 420.74 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 66875416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).