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

C25H23N7O2 — CID 163266571

IUPAC4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESCc1cccc(-c2ccn(-c3cc(N4CCOCC4)n4nc(-c5cc[n+]([O-])cc5)cc4n3)n2)c1
InChIInChI=1S/C25H23N7O2/c1-18-3-2-4-20(15-18)21-7-10-31(27-21)23-17-25(29-11-13-34-14-12-29)32-24(26-23)16-22(28-32)19-5-8-30(33)9-6-19/h2-10,15-17H,11-14H2,1H3
InChIKeyAZTYUFOBVPAUJB-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.03
Rot. Bonds4

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

4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (PubChem CID 163266571) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[5-[3-(3-methylphenyl)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-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
PubChem CID163266571
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Name4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine
SMILESCc1cccc(-c2ccn(-c3cc(N4CCOCC4)n4nc(-c5cc[n+]([O-])cc5)cc4n3)n2)c1
InChIInChI=1S/C25H23N7O2/c1-18-3-2-4-20(15-18)21-7-10-31(27-21)23-17-25(29-11-13-34-14-12-29)32-24(26-23)16-22(28-32)19-5-8-30(33)9-6-19/h2-10,15-17H,11-14H2,1H3
InChIKeyAZTYUFOBVPAUJB-UHFFFAOYSA-N
XLogP3.03
TPSA87.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.03
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-methylphenyl)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-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine (CID 163266571) is 4-[5-[3-(3-methylphenyl)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-methylphenyl)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-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is Cc1cccc(-c2ccn(-c3cc(N4CCOCC4)n4nc(-c5cc[n+]([O-])cc5)cc4n3)n2)c1.
What is the InChIKey of 4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
The InChIKey is AZTYUFOBVPAUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-18-3-2-4-20(15-18)21-7-10-31(27-21)23-17-25(29-11-13-34-14-12-29)32-24(26-23)16-22(28-32)19-5-8-30(33)9-6-19/h2-10,15-17H,11-14H2,1H3.
What are the key properties of 4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine?
4-[5-[3-(3-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine has a molecular weight of 453.51 g/mol, XLogP of 3.03, 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-methylphenyl)pyrazol-1-yl]-2-(1-oxidopyridin-1-ium-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]morpholine is sourced from PubChem (CID 163266571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).