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

C30H39N9 — CID 137295687

IUPAC1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylideneamino]methyl]phenyl]methyl]methanimine
SMILESCCc1c(C/N=C/c2cc(C)[nH]n2)c(CC)c(C/N=C/c2cc(C)[nH]n2)c(CC)c1C/N=C/c1cc(C)[nH]n1
InChIInChI=1S/C30H39N9/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/h10-15H,7-9,16-18H2,1-6H3,(H,34,37)(H,35,38)(H,36,39)/b31-13+,32-14+,33-15+
InChIKeyZPSWQHQKHXCUIG-OCPSVPASSA-N
MW525.71 g/mol
LogP5.33
Rot. Bonds12

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

1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylideneamino]methyl]phenyl]methyl]methanimine (PubChem CID 137295687) has the molecular formula C30H39N9 and a molecular weight of 525.71 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)methylideneamino]methyl]phenyl]methyl]methanimine.

Molecular Properties

Compound Name1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylideneamino]methyl]phenyl]methyl]methanimine
PubChem CID137295687
Molecular FormulaC30H39N9
Molecular Weight525.71 g/mol
Exact Mass525.33
IUPAC Name1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylideneamino]methyl]phenyl]methyl]methanimine
SMILESCCc1c(C/N=C/c2cc(C)[nH]n2)c(CC)c(C/N=C/c2cc(C)[nH]n2)c(CC)c1C/N=C/c1cc(C)[nH]n1
InChIInChI=1S/C30H39N9/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/h10-15H,7-9,16-18H2,1-6H3,(H,34,37)(H,35,38)(H,36,39)/b31-13+,32-14+,33-15+
InChIKeyZPSWQHQKHXCUIG-OCPSVPASSA-N
XLogP5.33
TPSA123.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylideneamino]methyl]phenyl]methyl]methanimine with MolForge

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Related Compounds

5,5'-bis(2,4-dimethylphenyl)-1H,2'H-3,3'-bipyrazole
CID 398009
5-[3,5-bis(1H-pyrazol-5-yl)phenyl]-1H-pyrazole
CID 5323624
4-[5-[2-fluoro-6-methyl-4-(1-methylpyrrolidin-2-yl)phenyl]-1H-pyrazol-3-yl]-1-methylpyrazole
CID 134329132
tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane
CID 123475840
Di-pyrazolyl toluol
CID 129656937
3,3'-(Ethylenedi-p-phenylene)bis(5-methylpyrazole)
CID 129804114
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
1,2,4,5-Tetrakis(pyrazolyl-methyl)benzene
CID 138404280
(5,5'-(5-(1h-Pyrazol-4-yl)-1,3-phenylene)bis(1h-1,2,3-triazole))
CID 166643265
1-[5-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine
CID 42518977
1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-pyrazol-5-yl)piperidine
CID 56739796
5-methyl-3-(2,4,5-trimethylphenyl)-1H-pyrazole
CID 53717712

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)methylideneamino]methyl]phenyl]methyl]methanimine?
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)methylideneamino]methyl]phenyl]methyl]methanimine (CID 137295687) is 1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylideneamino]methyl]phenyl]methyl]methanimine.
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)methylideneamino]methyl]phenyl]methyl]methanimine?
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)methylideneamino]methyl]phenyl]methyl]methanimine is CCc1c(C/N=C/c2cc(C)[nH]n2)c(CC)c(C/N=C/c2cc(C)[nH]n2)c(CC)c1C/N=C/c1cc(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)methylideneamino]methyl]phenyl]methyl]methanimine?
The InChIKey is ZPSWQHQKHXCUIG-OCPSVPASSA-N. The full InChI is InChI=1S/C30H39N9/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/h10-15H,7-9,16-18H2,1-6H3,(H,34,37)(H,35,38)(H,36,39)/b31-13+,32-14+,33-15+.
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)methylideneamino]methyl]phenyl]methyl]methanimine?
1-(5-methyl-1H-pyrazol-3-yl)-N-[[2,4,6-triethyl-3,5-bis[[(5-methyl-1H-pyrazol-3-yl)methylideneamino]methyl]phenyl]methyl]methanimine has a molecular weight of 525.71 g/mol, XLogP of 5.33, 12 rotatable bonds, 3 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)methylideneamino]methyl]phenyl]methyl]methanimine is sourced from PubChem (CID 137295687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).