4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

C24H20BrN7O2 — CID 163266629

IUPAC4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILES[O-][n+]1ccc(-c2cc3nc(-n4ccc(-c5cccc(Br)c5)n4)cc(N4CCOCC4)n3n2)cc1
InChIInChI=1S/C24H20BrN7O2/c25-19-3-1-2-18(14-19)20-6-9-31(27-20)22-16-24(29-10-12-34-13-11-29)32-23(26-22)15-21(28-32)17-4-7-30(33)8-5-17/h1-9,14-16H,10-13H2
InChIKeyUWARVNCUDPZREZ-UHFFFAOYSA-N
MW518.38 g/mol
LogP3.48
Rot. Bonds4

About 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine

4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 163266629) has the molecular formula C24H20BrN7O2 and a molecular weight of 518.38 g/mol. Its IUPAC name is 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.

Molecular Properties

Compound Name4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
PubChem CID163266629
Molecular FormulaC24H20BrN7O2
Molecular Weight518.38 g/mol
Exact Mass517.09
IUPAC Name4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILES[O-][n+]1ccc(-c2cc3nc(-n4ccc(-c5cccc(Br)c5)n4)cc(N4CCOCC4)n3n2)cc1
InChIInChI=1S/C24H20BrN7O2/c25-19-3-1-2-18(14-19)20-6-9-31(27-20)22-16-24(29-10-12-34-13-11-29)32-23(26-22)15-21(28-32)17-4-7-30(33)8-5-17/h1-9,14-16H,10-13H2
InChIKeyUWARVNCUDPZREZ-UHFFFAOYSA-N
XLogP3.48
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The IUPAC name of 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 163266629) is 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine.
What is the SMILES notation for 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The canonical SMILES for 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is [O-][n+]1ccc(-c2cc3nc(-n4ccc(-c5cccc(Br)c5)n4)cc(N4CCOCC4)n3n2)cc1.
What is the InChIKey of 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The InChIKey is UWARVNCUDPZREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN7O2/c25-19-3-1-2-18(14-19)20-6-9-31(27-20)22-16-24(29-10-12-34-13-11-29)32-23(26-22)15-21(28-32)17-4-7-30(33)8-5-17/h1-9,14-16H,10-13H2.
What are the key properties of 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 518.38 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(3-bromophenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 163266629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).