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

C16H12BrN5O2 — CID 10000194

IUPAC3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES[O-][n+]1cccc(CNc2cc(-c3ccco3)nc3c(Br)cnn23)c1
InChIInChI=1S/C16H12BrN5O2/c17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14/h1-7,9-10,18H,8H2
InChIKeyQDNQLKMHZZPLKO-UHFFFAOYSA-N
MW386.21 g/mol
LogP3.00
Rot. Bonds4

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-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 10000194) has the molecular formula C16H12BrN5O2 and a molecular weight of 386.21 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.

Molecular Properties

Compound Name3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID10000194
Molecular FormulaC16H12BrN5O2
Molecular Weight386.21 g/mol
Exact Mass385.02
IUPAC Name3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILES[O-][n+]1cccc(CNc2cc(-c3ccco3)nc3c(Br)cnn23)c1
InChIInChI=1S/C16H12BrN5O2/c17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14/h1-7,9-10,18H,8H2
InChIKeyQDNQLKMHZZPLKO-UHFFFAOYSA-N
XLogP3.00
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]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 (CID 10000194) is 3-bromo-5-(furan-2-yl)-N-[(1-oxidopyridin-1-ium-3-yl)methyl]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?
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 is [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?
The InChIKey is QDNQLKMHZZPLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O2/c17-12-9-19-22-15(18-8-11-3-1-5-21(23)10-11)7-13(20-16(12)22)14-4-2-6-24-14/h1-7,9-10,18H,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-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 386.21 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 10000194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).