N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

C19H23Cl3N6 — CID 86974953

About N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine

N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 86974953) has the molecular formula C19H23Cl3N6 and a molecular weight of 441.79 g/mol. Its IUPAC name is N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

• Compound Name: N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
• PubChem CID: 86974953
• Molecular Formula: C19H23Cl3N6
• Molecular Weight: 441.79 g/mol
• Exact Mass: 440.10
• IUPAC Name: N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
• SMILES: Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1CNCCc1nncn1C(C)C
• InChI: InChI=1S/C19H23Cl3N6/c1-12(2)27-11-24-25-18(27)6-7-23-9-16-13(3)26-28(19(16)22)10-14-4-5-15(20)8-17(14)21/h4-5,8,11-12,23H,6-7,9-10H2,1-3H3
• InChIKey: LDHXVZCFRJFQNX-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 60.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.79
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?

The IUPAC name of N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine (CID 86974953) is N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine.

What is the SMILES notation for N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?

The canonical SMILES for N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is Cc1nn(Cc2ccc(Cl)cc2Cl)c(Cl)c1CNCCc1nncn1C(C)C.

What is the InChIKey of N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?

The InChIKey is LDHXVZCFRJFQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl3N6/c1-12(2)27-11-24-25-18(27)6-7-23-9-16-13(3)26-28(19(16)22)10-14-4-5-15(20)8-17(14)21/h4-5,8,11-12,23H,6-7,9-10H2,1-3H3.

What are the key properties of N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine?

N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 441.79 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]methyl]-2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 86974953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).