3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole

C28H32I2N6O2 — CID 157451349

About 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole

3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole (PubChem CID 157451349) has the molecular formula C28H32I2N6O2 and a molecular weight of 738.41 g/mol. Its IUPAC name is 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole.

Molecular Properties

• Compound Name: 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole
• PubChem CID: 157451349
• Molecular Formula: C28H32I2N6O2
• Molecular Weight: 738.41 g/mol
• Exact Mass: 738.07
• IUPAC Name: 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole
• SMILES: COc1ccc(Cn2cc(C)c(I)n2)cc1.COc1ccc(Cn2ncc(C)c2I)cc1.Cc1cn[nH]c1
• InChI: InChI=1S/2C12H13IN2O.C4H6N2/c1-9-7-15(14-12(9)13)8-10-3-5-11(16-2)6-4-10;1-9-7-14-15(12(9)13)8-10-3-5-11(16-2)6-4-10;1-4-2-5-6-3-4/h2*3-7H,8H2,1-2H3;2-3H,1H3,(H,5,6)
• InChIKey: BSVKYDNYLIXYMT-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 82.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.41
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole?

The IUPAC name of 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole (CID 157451349) is 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole.

What is the SMILES notation for 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole?

The canonical SMILES for 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole is COc1ccc(Cn2cc(C)c(I)n2)cc1.COc1ccc(Cn2ncc(C)c2I)cc1.Cc1cn[nH]c1.

What is the InChIKey of 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole?

The InChIKey is BSVKYDNYLIXYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H13IN2O.C4H6N2/c1-9-7-15(14-12(9)13)8-10-3-5-11(16-2)6-4-10;1-9-7-14-15(12(9)13)8-10-3-5-11(16-2)6-4-10;1-4-2-5-6-3-4/h2*3-7H,8H2,1-2H3;2-3H,1H3,(H,5,6).

What are the key properties of 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole?

3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole has a molecular weight of 738.41 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;5-iodo-1-[(4-methoxyphenyl)methyl]-4-methylpyrazole;4-methyl-1H-pyrazole is sourced from PubChem (CID 157451349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).