1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol

C22H24F6I2N8O — CID 165035595

About 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol

1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol (PubChem CID 165035595) has the molecular formula C22H24F6I2N8O and a molecular weight of 784.28 g/mol. Its IUPAC name is 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
• PubChem CID: 165035595
• Molecular Formula: C22H24F6I2N8O
• Molecular Weight: 784.28 g/mol
• Exact Mass: 784.01
• IUPAC Name: 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol
• SMILES: CCn1cc(C(O)c2cn(C)nc2I)c(C(F)(F)F)n1.CCn1cc(Cc2cn(C)nc2I)c(C(F)(F)F)n1
• InChI: InChI=1S/C11H12F3IN4O.C11H12F3IN4/c1-3-19-5-6(9(16-19)11(12,13)14)8(20)7-4-18(2)17-10(7)15;1-3-19-6-7(9(16-19)11(12,13)14)4-8-5-18(2)17-10(8)15/h4-5,8,20H,3H2,1-2H3;5-6H,3-4H2,1-2H3
• InChIKey: NIFLEZCTWXQTPQ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.28
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?

The IUPAC name of 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol (CID 165035595) is 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol.

What is the SMILES notation for 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?

The canonical SMILES for 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol is CCn1cc(C(O)c2cn(C)nc2I)c(C(F)(F)F)n1.CCn1cc(Cc2cn(C)nc2I)c(C(F)(F)F)n1.

What is the InChIKey of 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?

The InChIKey is NIFLEZCTWXQTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IN4O.C11H12F3IN4/c1-3-19-5-6(9(16-19)11(12,13)14)8(20)7-4-18(2)17-10(7)15;1-3-19-6-7(9(16-19)11(12,13)14)4-8-5-18(2)17-10(8)15/h4-5,8,20H,3H2,1-2H3;5-6H,3-4H2,1-2H3.

What are the key properties of 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol?

1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol has a molecular weight of 784.28 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole;[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-(3-iodo-1-methylpyrazol-4-yl)methanol is sourced from PubChem (CID 165035595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).