3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

C16H23IN6O — CID 19560421

About 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one

3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 19560421) has the molecular formula C16H23IN6O and a molecular weight of 442.31 g/mol. Its IUPAC name is 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
• PubChem CID: 19560421
• Molecular Formula: C16H23IN6O
• Molecular Weight: 442.31 g/mol
• Exact Mass: 442.10
• IUPAC Name: 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
• SMILES: Cc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1I
• InChI: InChI=1S/C16H23IN6O/c1-13-15(17)12-23(19-13)4-3-16(24)22-7-5-21(6-8-22)11-14-9-18-20(2)10-14/h9-10,12H,3-8,11H2,1-2H3
• InChIKey: BECKCVUQQBEHHU-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 59.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.31
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one (CID 19560421) is 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is Cc1nn(CCC(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1I.

What is the InChIKey of 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?

The InChIKey is BECKCVUQQBEHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IN6O/c1-13-15(17)12-23(19-13)4-3-16(24)22-7-5-21(6-8-22)11-14-9-18-20(2)10-14/h9-10,12H,3-8,11H2,1-2H3.

What are the key properties of 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one?

3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 442.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 19560421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).