[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol

C18H21BrN6O2 — CID 11774836

IUPAC[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
SMILES[O-][n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C18H21BrN6O2/c19-15-10-21-25-16(20-9-13-4-3-6-23(27)11-13)8-17(22-18(15)25)24-7-2-1-5-14(24)12-26/h3-4,6,8,10-11,14,20,26H,1-2,5,7,9,12H2
InChIKeyRKJVUUMKUUXFQQ-UHFFFAOYSA-N
MW433.31 g/mol
LogP2.09
Rot. Bonds5

About [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol

[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol (PubChem CID 11774836) has the molecular formula C18H21BrN6O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
PubChem CID11774836
Molecular FormulaC18H21BrN6O2
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Name[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
SMILES[O-][n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C18H21BrN6O2/c19-15-10-21-25-16(20-9-13-4-3-6-23(27)11-13)8-17(22-18(15)25)24-7-2-1-5-14(24)12-26/h3-4,6,8,10-11,14,20,26H,1-2,5,7,9,12H2
InChIKeyRKJVUUMKUUXFQQ-UHFFFAOYSA-N
XLogP2.09
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The IUPAC name of [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol (CID 11774836) is [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol is [O-][n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.
What is the InChIKey of [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The InChIKey is RKJVUUMKUUXFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN6O2/c19-15-10-21-25-16(20-9-13-4-3-6-23(27)11-13)8-17(22-18(15)25)24-7-2-1-5-14(24)12-26/h3-4,6,8,10-11,14,20,26H,1-2,5,7,9,12H2.
What are the key properties of [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
[1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol has a molecular weight of 433.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 11774836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).