1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine

C30H45N9 — CID 132597487

About 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine

1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine (PubChem CID 132597487) has the molecular formula C30H45N9 and a molecular weight of 531.75 g/mol. Its IUPAC name is 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine.

Molecular Properties

• Compound Name: 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine
• PubChem CID: 132597487
• Molecular Formula: C30H45N9
• Molecular Weight: 531.75 g/mol
• Exact Mass: 531.38
• IUPAC Name: 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine
• SMILES: CCc1c(CNCc2cc(C)[nH]n2)c(CC)c(CNCc2cc(C)[nH]n2)c(CC)c1CNCc1cc(C)[nH]n1
• InChI: InChI=1S/C30H45N9/c1-7-25-28(16-31-13-22-10-19(4)34-37-22)26(8-2)30(18-33-15-24-12-21(6)36-39-24)27(9-3)29(25)17-32-14-23-11-20(5)35-38-23/h10-12,31-33H,7-9,13-18H2,1-6H3,(H,34,37)(H,35,38)(H,36,39)
• InChIKey: IGVQGZVVDSUHRO-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 122.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.75
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine?

The IUPAC name of 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine (CID 132597487) is 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine.

What is the SMILES notation for 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine?

The canonical SMILES for 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine is CCc1c(CNCc2cc(C)[nH]n2)c(CC)c(CNCc2cc(C)[nH]n2)c(CC)c1CNCc1cc(C)[nH]n1.

What is the InChIKey of 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine?

The InChIKey is IGVQGZVVDSUHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N9/c1-7-25-28(16-31-13-22-10-19(4)34-37-22)26(8-2)30(18-33-15-24-12-21(6)36-39-24)27(9-3)29(25)17-32-14-23-11-20(5)35-38-23/h10-12,31-33H,7-9,13-18H2,1-6H3,(H,34,37)(H,35,38)(H,36,39).

What are the key properties of 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine?

1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine has a molecular weight of 531.75 g/mol, XLogP of 4.34, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylamino]methyl]phenyl]methyl]methanamine is sourced from PubChem (CID 132597487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).