5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol

C20H24Cl2I2N8O — CID 165032190

About 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol

5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol (PubChem CID 165032190) has the molecular formula C20H24Cl2I2N8O and a molecular weight of 717.18 g/mol. Its IUPAC name is 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol.

Molecular Properties

• Compound Name: 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
• PubChem CID: 165032190
• Molecular Formula: C20H24Cl2I2N8O
• Molecular Weight: 717.18 g/mol
• Exact Mass: 715.95
• IUPAC Name: 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol
• SMILES: CCn1cc(C(O)c2c(I)nn(C)c2Cl)cn1.CCn1cc(Cc2c(I)nn(C)c2Cl)cn1
• InChI: InChI=1S/C10H12ClIN4O.C10H12ClIN4/c1-3-16-5-6(4-13-16)8(17)7-9(11)15(2)14-10(7)12;1-3-16-6-7(5-13-16)4-8-9(11)15(2)14-10(8)12/h4-5,8,17H,3H2,1-2H3;5-6H,3-4H2,1-2H3
• InChIKey: MVHNMSUHJCUVJW-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.18
LogP ≤ 5	4.46
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 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol?

The IUPAC name of 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol (CID 165032190) is 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol.

What is the SMILES notation for 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol?

The canonical SMILES for 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol is CCn1cc(C(O)c2c(I)nn(C)c2Cl)cn1.CCn1cc(Cc2c(I)nn(C)c2Cl)cn1.

What is the InChIKey of 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol?

The InChIKey is MVHNMSUHJCUVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClIN4O.C10H12ClIN4/c1-3-16-5-6(4-13-16)8(17)7-9(11)15(2)14-10(7)12;1-3-16-6-7(5-13-16)4-8-9(11)15(2)14-10(8)12/h4-5,8,17H,3H2,1-2H3;5-6H,3-4H2,1-2H3.

What are the key properties of 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol?

5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol has a molecular weight of 717.18 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1-methylpyrazole;(5-chloro-3-iodo-1-methylpyrazol-4-yl)-(1-ethylpyrazol-4-yl)methanol is sourced from PubChem (CID 165032190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).