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

C25H28Br2Cl2I2N8O — CID 165093040

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

[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole (PubChem CID 165093040) has the molecular formula C25H28Br2Cl2I2N8O and a molecular weight of 941.08 g/mol. Its IUPAC name is [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole.

Molecular Properties

• Compound Name: [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole
• PubChem CID: 165093040
• Molecular Formula: C25H28Br2Cl2I2N8O
• Molecular Weight: 941.08 g/mol
• Exact Mass: 937.82
• IUPAC Name: [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole
• SMILES: Cc1nn(CC2CC2)c(Br)c1C(O)c1c(I)nn(C)c1Cl.Cn1nc(I)c(Cc2cnn(CC3CC3)c2Br)c1Cl
• InChI: InChI=1S/C13H15BrClIN4O.C12H13BrClIN4/c1-6-8(11(14)20(17-6)5-7-3-4-7)10(21)9-12(15)19(2)18-13(9)16;1-18-11(14)9(12(15)17-18)4-8-5-16-19(10(8)13)6-7-2-3-7/h7,10,21H,3-5H2,1-2H3;5,7H,2-4,6H2,1H3
• InChIKey: XAQDRLCEBHCTLP-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 91.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.08
LogP ≤ 5	7.08
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-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole?

The IUPAC name of [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole (CID 165093040) is [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole.

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

The canonical SMILES for [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole is Cc1nn(CC2CC2)c(Br)c1C(O)c1c(I)nn(C)c1Cl.Cn1nc(I)c(Cc2cnn(CC3CC3)c2Br)c1Cl.

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

The InChIKey is XAQDRLCEBHCTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClIN4O.C12H13BrClIN4/c1-6-8(11(14)20(17-6)5-7-3-4-7)10(21)9-12(15)19(2)18-13(9)16;1-18-11(14)9(12(15)17-18)4-8-5-16-19(10(8)13)6-7-2-3-7/h7,10,21H,3-5H2,1-2H3;5,7H,2-4,6H2,1H3.

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

[5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole has a molecular weight of 941.08 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-bromo-1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]-(5-chloro-3-iodo-1-methylpyrazol-4-yl)methanol;4-[[5-bromo-1-(cyclopropylmethyl)pyrazol-4-yl]methyl]-5-chloro-3-iodo-1-methylpyrazole is sourced from PubChem (CID 165093040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).