5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine

C15H16N4O3 — CID 19608368

IUPAC5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine
SMILESCCOCc1cc(OCc2cc[n+]([O-])cc2)n2nccc2n1
InChIInChI=1S/C15H16N4O3/c1-2-21-11-13-9-15(19-14(17-13)3-6-16-19)22-10-12-4-7-18(20)8-5-12/h3-9H,2,10-11H2,1H3
InChIKeyTZNWWLQPXZXIRN-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.48
Rot. Bonds6

About 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine

5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine (PubChem CID 19608368) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine
PubChem CID19608368
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine
SMILESCCOCc1cc(OCc2cc[n+]([O-])cc2)n2nccc2n1
InChIInChI=1S/C15H16N4O3/c1-2-21-11-13-9-15(19-14(17-13)3-6-16-19)22-10-12-4-7-18(20)8-5-12/h3-9H,2,10-11H2,1H3
InChIKeyTZNWWLQPXZXIRN-UHFFFAOYSA-N
XLogP1.48
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.48
H-Bond Donors ≤ 50
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 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine (CID 19608368) is 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine is CCOCc1cc(OCc2cc[n+]([O-])cc2)n2nccc2n1.
What is the InChIKey of 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine?
The InChIKey is TZNWWLQPXZXIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-2-21-11-13-9-15(19-14(17-13)3-6-16-19)22-10-12-4-7-18(20)8-5-12/h3-9H,2,10-11H2,1H3.
What are the key properties of 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine?
5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine has a molecular weight of 300.32 g/mol, XLogP of 1.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-7-[(1-oxidopyridin-1-ium-4-yl)methoxy]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 19608368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).