3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile

C22H23Br2IN10O2 — CID 164949392

About 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile

3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile (PubChem CID 164949392) has the molecular formula C22H23Br2IN10O2 and a molecular weight of 746.21 g/mol. Its IUPAC name is 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile
• PubChem CID: 164949392
• Molecular Formula: C22H23Br2IN10O2
• Molecular Weight: 746.21 g/mol
• Exact Mass: 743.94
• IUPAC Name: 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile
• SMILES: CCn1cc(C(O)c2cn(C)nc2Br)c(C#N)n1.CCn1cc(I)c(C#N)n1.Cn1cc(C=O)c(Br)n1
• InChI: InChI=1S/C11H12BrN5O.C6H6IN3.C5H5BrN2O/c1-3-17-6-7(9(4-13)14-17)10(18)8-5-16(2)15-11(8)12;1-2-10-4-5(7)6(3-8)9-10;1-8-2-4(3-9)5(6)7-8/h5-6,10,18H,3H2,1-2H3;4H,2H2,1H3;2-3H,1H3
• InChIKey: AHWVAXLFZHTXHM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 156.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.21
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile?

The IUPAC name of 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile (CID 164949392) is 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile.

What is the SMILES notation for 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile?

The canonical SMILES for 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile is CCn1cc(C(O)c2cn(C)nc2Br)c(C#N)n1.CCn1cc(I)c(C#N)n1.Cn1cc(C=O)c(Br)n1.

What is the InChIKey of 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile?

The InChIKey is AHWVAXLFZHTXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O.C6H6IN3.C5H5BrN2O/c1-3-17-6-7(9(4-13)14-17)10(18)8-5-16(2)15-11(8)12;1-2-10-4-5(7)6(3-8)9-10;1-8-2-4(3-9)5(6)7-8/h5-6,10,18H,3H2,1-2H3;4H,2H2,1H3;2-3H,1H3.

What are the key properties of 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile?

3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile has a molecular weight of 746.21 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-methylpyrazole-4-carbaldehyde;4-[(3-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-ethylpyrazole-3-carbonitrile;1-ethyl-4-iodopyrazole-3-carbonitrile is sourced from PubChem (CID 164949392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).