N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide

C16H15ClFIN6O — CID 19552166

About N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide (PubChem CID 19552166) has the molecular formula C16H15ClFIN6O and a molecular weight of 488.69 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
• PubChem CID: 19552166
• Molecular Formula: C16H15ClFIN6O
• Molecular Weight: 488.69 g/mol
• Exact Mass: 488.00
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
• SMILES: Cc1c(I)cnn1CCC(=O)Nc1ncn(Cc2c(F)cccc2Cl)n1
• InChI: InChI=1S/C16H15ClFIN6O/c1-10-14(19)7-21-25(10)6-5-15(26)22-16-20-9-24(23-16)8-11-12(17)3-2-4-13(11)18/h2-4,7,9H,5-6,8H2,1H3,(H,22,23,26)
• InChIKey: FJQWEVSZGIMWOC-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
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 N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide (CID 19552166) is N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide is Cc1c(I)cnn1CCC(=O)Nc1ncn(Cc2c(F)cccc2Cl)n1.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

The InChIKey is FJQWEVSZGIMWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFIN6O/c1-10-14(19)7-21-25(10)6-5-15(26)22-16-20-9-24(23-16)8-11-12(17)3-2-4-13(11)18/h2-4,7,9H,5-6,8H2,1H3,(H,22,23,26).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide has a molecular weight of 488.69 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 19552166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).