(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole

C22H30I2N8O — CID 165006485

About (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole

(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole (PubChem CID 165006485) has the molecular formula C22H30I2N8O and a molecular weight of 676.34 g/mol. Its IUPAC name is (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole.

Molecular Properties

• Compound Name: (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole
• PubChem CID: 165006485
• Molecular Formula: C22H30I2N8O
• Molecular Weight: 676.34 g/mol
• Exact Mass: 676.06
• IUPAC Name: (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole
• SMILES: CCn1cc(C(O)c2c(I)nn(C)c2C)cn1.CCn1cc(Cc2c(I)nn(C)c2C)cn1
• InChI: InChI=1S/C11H15IN4O.C11H15IN4/c1-4-16-6-8(5-13-16)10(17)9-7(2)15(3)14-11(9)12;1-4-16-7-9(6-13-16)5-10-8(2)15(3)14-11(10)12/h5-6,10,17H,4H2,1-3H3;6-7H,4-5H2,1-3H3
• InChIKey: JATCPGOHJSJXII-UHFFFAOYSA-N
• XLogP: 3.77
• 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	676.34
LogP ≤ 5	3.77
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-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole?

The IUPAC name of (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole (CID 165006485) is (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole.

What is the SMILES notation for (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole?

The canonical SMILES for (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole is CCn1cc(C(O)c2c(I)nn(C)c2C)cn1.CCn1cc(Cc2c(I)nn(C)c2C)cn1.

What is the InChIKey of (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole?

The InChIKey is JATCPGOHJSJXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN4O.C11H15IN4/c1-4-16-6-8(5-13-16)10(17)9-7(2)15(3)14-11(9)12;1-4-16-7-9(6-13-16)5-10-8(2)15(3)14-11(10)12/h5-6,10,17H,4H2,1-3H3;6-7H,4-5H2,1-3H3.

What are the key properties of (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole?

(1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole has a molecular weight of 676.34 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylpyrazol-4-yl)-(3-iodo-1,5-dimethylpyrazol-4-yl)methanol;4-[(1-ethylpyrazol-4-yl)methyl]-3-iodo-1,5-dimethylpyrazole is sourced from PubChem (CID 165006485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).