2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine

C20H15F3IN5O — CID 174638283

IUPAC2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine
SMILESCc1cc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)nn1Cc1ccc(I)nc1
InChIInChI=1S/C20H15F3IN5O/c1-13-8-17(27-29(13)10-14-2-7-19(24)25-9-14)18-11-28(12-26-18)15-3-5-16(6-4-15)30-20(21,22)23/h2-9,11-12H,10H2,1H3
InChIKeyOOLJNQJLRCTTMK-UHFFFAOYSA-N
MW525.27 g/mol
LogP4.99
Rot. Bonds5

About 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine

2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine (PubChem CID 174638283) has the molecular formula C20H15F3IN5O and a molecular weight of 525.27 g/mol. Its IUPAC name is 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine
PubChem CID174638283
Molecular FormulaC20H15F3IN5O
Molecular Weight525.27 g/mol
Exact Mass525.03
IUPAC Name2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine
SMILESCc1cc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)nn1Cc1ccc(I)nc1
InChIInChI=1S/C20H15F3IN5O/c1-13-8-17(27-29(13)10-14-2-7-19(24)25-9-14)18-11-28(12-26-18)15-3-5-16(6-4-15)30-20(21,22)23/h2-9,11-12H,10H2,1H3
InChIKeyOOLJNQJLRCTTMK-UHFFFAOYSA-N
XLogP4.99
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.27
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperidin-1-yl)-4-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine
CID 174650503
5-[1-[(6-azido-3-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-2H-1,3,4-oxadiazole
CID 150263999
5-[5-methyl-1-[[6-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-2H-1,3,4-oxadiazole
CID 150023689
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 58561579
N-[2-(5-methylpyrazol-1-yl)ethyl]-5-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]pyridin-2-amine
CID 58538546
5-[5-methyl-1-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 58538583
5-[1-[[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 58538797
1-benzyl-3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazole
CID 78041622
N-methyl-1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methanamine
CID 141113146
3-[4-(1,1-difluoroethoxy)phenyl]-5-[5-methyl-1-[(6-thiomorpholin-4-yl-3-pyridinyl)methyl]pyrazol-3-yl]-1,2,4-oxadiazole
CID 90937430
1-[3-[[3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]phenyl]azetidin-3-ol
CID 78041627
2-[2-hydroxyethyl-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]ethanol
CID 58538602

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine?
The IUPAC name of 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine (CID 174638283) is 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine is Cc1cc(-c2cn(-c3ccc(OC(F)(F)F)cc3)cn2)nn1Cc1ccc(I)nc1.
What is the InChIKey of 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine?
The InChIKey is OOLJNQJLRCTTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3IN5O/c1-13-8-17(27-29(13)10-14-2-7-19(24)25-9-14)18-11-28(12-26-18)15-3-5-16(6-4-15)30-20(21,22)23/h2-9,11-12H,10H2,1H3.
What are the key properties of 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine?
2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine has a molecular weight of 525.27 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[[5-methyl-3-[1-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]pyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 174638283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).