5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

C10H5F8IN4 — CID 90391544

IUPAC5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cnc(I)c1
InChIInChI=1S/C10H5F8IN4/c1-22-7(23-2-4(19)20-3-23)5(9(13,14)15)6(21-22)8(11,12)10(16,17)18/h2-3H,1H3
InChIKeyFEHLQEFDDHGKLQ-UHFFFAOYSA-N
MW460.07 g/mol
LogP3.88
Rot. Bonds2

About 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole

5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (PubChem CID 90391544) has the molecular formula C10H5F8IN4 and a molecular weight of 460.07 g/mol. Its IUPAC name is 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
PubChem CID90391544
Molecular FormulaC10H5F8IN4
Molecular Weight460.07 g/mol
Exact Mass459.94
IUPAC Name5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cnc(I)c1
InChIInChI=1S/C10H5F8IN4/c1-22-7(23-2-4(19)20-3-23)5(9(13,14)15)6(21-22)8(11,12)10(16,17)18/h2-3H,1H3
InChIKeyFEHLQEFDDHGKLQ-UHFFFAOYSA-N
XLogP3.88
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.07
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N,N,1-trimethyl-4-[[[(1S)-2-methyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]-3-propan-2-ylpyrazol-5-amine
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5-(4-Bromoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
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5-(4-Ethylimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole
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CID 134331601
1-(1-Methylimidazol-2-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 134331614
5-Ethyl-1-(1-methylimidazol-2-yl)-3-(trifluoromethyl)pyrazole
CID 134331654
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CID 134331685
1-(1-Methylimidazol-4-yl)-5-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 134331686
5-Methyl-1-(3-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole
CID 138654907
5-Methyl-1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole
CID 138654988
8-(3-Fluoropropyl)-7-(imidazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
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Frequently Asked Questions

What is the IUPAC name of 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole (CID 90391544) is 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cnc(I)c1.
What is the InChIKey of 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is FEHLQEFDDHGKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F8IN4/c1-22-7(23-2-4(19)20-3-23)5(9(13,14)15)6(21-22)8(11,12)10(16,17)18/h2-3H,1H3.
What are the key properties of 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole?
5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 460.07 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodoimidazol-1-yl)-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 90391544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).