3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C67H49Br4N21O4 — CID 157226998

About 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157226998) has the molecular formula C67H49Br4N21O4 and a molecular weight of 1531.89 g/mol. Its IUPAC name is 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 157226998
• Molecular Formula: C67H49Br4N21O4
• Molecular Weight: 1531.89 g/mol
• Exact Mass: 1527.10
• IUPAC Name: 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Brc1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12.Brc1cnn2c(NCc3cccnc3)cc(-c3ccoc3)nc12.[C-]#[N+]c1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1.[O-][n+]1cccc(CNc2cc(-c3ccco3)nc3c(Br)cnn23)c1
• InChI: InChI=1S/C19H13BrN6.C16H12BrN5O2.2C16H12BrN5O/c1-21-15-6-4-14(5-7-15)17-9-18(23-11-13-3-2-8-22-10-13)26-19(25-17)16(20)12-24-26;17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14;17-12-10-20-22-15(19-9-11-3-1-5-18-8-11)7-13(21-16(12)22)14-4-2-6-23-14;17-13-9-20-22-15(19-8-11-2-1-4-18-7-11)6-14(21-16(13)22)12-3-5-23-10-12/h2-10,12,23H,11H2;1-7,9-10,18H,8H2;1-8,10,19H,9H2;1-7,9-10,19H,8H2
• InChIKey: ATQRTKCKFRABEA-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 278.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1531.89
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 157226998) is 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is Brc1cnn2c(NCc3cccnc3)cc(-c3ccco3)nc12.Brc1cnn2c(NCc3cccnc3)cc(-c3ccoc3)nc12.[C-]#[N+]c1ccc(-c2cc(NCc3cccnc3)n3ncc(Br)c3n2)cc1.[O-][n+]1cccc(CNc2cc(-c3ccco3)nc3c(Br)cnn23)c1.

What is the InChIKey of 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is ATQRTKCKFRABEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN6.C16H12BrN5O2.2C16H12BrN5O/c1-21-15-6-4-14(5-7-15)17-9-18(23-11-13-3-2-8-22-10-13)26-19(25-17)16(20)12-24-26;17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14;17-12-10-20-22-15(19-9-11-3-1-5-18-8-11)7-13(21-16(12)22)14-4-2-6-23-14;17-13-9-20-22-15(19-8-11-2-1-4-18-7-11)6-14(21-16(13)22)12-3-5-23-10-12/h2-10,12,23H,11H2;1-7,9-10,18H,8H2;1-8,10,19H,9H2;1-7,9-10,19H,8H2.

What are the key properties of 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1531.89 g/mol, XLogP of 15.23, 16 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-2-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(furan-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(4-isocyanophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157226998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).