3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine

C25H21N5O — CID 153492626

IUPAC3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine
SMILESCc1c[n+](C)[c-]n1-c1cccc(Oc2cccc(-n3cc(-c4cccnc4)cn3)c2)c1
InChIInChI=1S/C25H21N5O/c1-19-16-28(2)18-29(19)22-7-3-9-24(12-22)31-25-10-4-8-23(13-25)30-17-21(15-27-30)20-6-5-11-26-14-20/h3-17H,1-2H3
InChIKeyWCBILOUKJFMUQA-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.45
Rot. Bonds5

About 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine

3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine (PubChem CID 153492626) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine.

Molecular Properties

Compound Name3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine
PubChem CID153492626
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine
SMILESCc1c[n+](C)[c-]n1-c1cccc(Oc2cccc(-n3cc(-c4cccnc4)cn3)c2)c1
InChIInChI=1S/C25H21N5O/c1-19-16-28(2)18-29(19)22-7-3-9-24(12-22)31-25-10-4-8-23(13-25)30-17-21(15-27-30)20-6-5-11-26-14-20/h3-17H,1-2H3
InChIKeyWCBILOUKJFMUQA-UHFFFAOYSA-N
XLogP4.45
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,4-dimethyl-5-phenylimidazole
CID 140928852
1,4-dimethyl-3-[3-[3-(3-methyl-2H-imidazol-1-yl)phenoxy]phenyl]-2H-imidazol-1-ium-2-ide
CID 140765103
3,5-dimethyl-1-[3-[3-[4-(4-phenylphenyl)pyrazol-1-yl]phenoxy]phenyl]pyrazole;platinum
CID 158313389
4-[1-[3-[3-(3,5-dimethyl-4-pyridin-4-ylpyrazol-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine
CID 140729544
2-[3-[3-[4-(4-phenylphenyl)pyrazol-1-yl]phenoxy]phenoxy]pyridine;platinum
CID 158881190
4-(3-fluorophenoxy)-1-(3-methylphenyl)pyrazole
CID 117229378
4-(3-chlorophenoxy)-1-(3-chlorophenyl)pyrazole
CID 117229383
2-methyl-6-(1-pyridin-3-ylpyrazol-4-yl)pyridine
CID 123917950
4-(4-bromophenyl)-1-(3-methoxyphenyl)pyrazole
CID 114798689
4-bromo-1-(3-methoxyphenyl)pyrazole;methane;3-[1-(3-methoxyphenyl)pyrazol-4-yl]pyridine;3-(4-pyridin-4-ylpyrazol-1-yl)phenol;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160652186
5,5-dimethyl-9-[(2E)-penta-2,4-dien-2-yl]-10-[3-(4-pyridin-3-ylpyrazol-1-yl)phenoxy]benzo[b][1,8]naphthyridine
CID 134213990
3-[5-[1-(3-chlorophenyl)pyrazol-4-yl]-3-(3-fluorophenyl)-1,2,4-triazol-1-yl]pyridine
CID 167784526

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine?
The IUPAC name of 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine (CID 153492626) is 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine.
What is the SMILES notation for 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine?
The canonical SMILES for 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine is Cc1c[n+](C)[c-]n1-c1cccc(Oc2cccc(-n3cc(-c4cccnc4)cn3)c2)c1.
What is the InChIKey of 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine?
The InChIKey is WCBILOUKJFMUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O/c1-19-16-28(2)18-29(19)22-7-3-9-24(12-22)31-25-10-4-8-23(13-25)30-17-21(15-27-30)20-6-5-11-26-14-20/h3-17H,1-2H3.
What are the key properties of 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine?
3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine has a molecular weight of 407.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-[3-(3,5-dimethyl-2H-imidazol-3-ium-2-id-1-yl)phenoxy]phenyl]pyrazol-4-yl]pyridine is sourced from PubChem (CID 153492626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).