N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide

C17H15BrCl2IN5O — CID 19552103

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide (PubChem CID 19552103) has the molecular formula C17H15BrCl2IN5O and a molecular weight of 583.06 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
• PubChem CID: 19552103
• Molecular Formula: C17H15BrCl2IN5O
• Molecular Weight: 583.06 g/mol
• Exact Mass: 580.89
• IUPAC Name: N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
• SMILES: Cc1c(I)cnn1CCC(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br
• InChI: InChI=1S/C17H15BrCl2IN5O/c1-10-15(21)7-22-26(10)5-4-16(27)23-17-12(18)9-25(24-17)8-11-2-3-13(19)14(20)6-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,23,24,27)
• InChIKey: PGYZUMOPCXWYFO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.06
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide (CID 19552103) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide.

What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide is Cc1c(I)cnn1CCC(=O)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br.

What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

The InChIKey is PGYZUMOPCXWYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrCl2IN5O/c1-10-15(21)7-22-26(10)5-4-16(27)23-17-12(18)9-25(24-17)8-11-2-3-13(19)14(20)6-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,23,24,27).

What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide has a molecular weight of 583.06 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19552103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).