1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole

C30H42N6 — CID 100942121

IUPAC1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole
SMILESCCc1c(Cn2nc(C)cc2C)c(CC)c(Cn2nc(C)cc2C)c(CC)c1Cn1nc(C)cc1C
InChIInChI=1S/C30H42N6/c1-10-25-28(16-34-22(7)13-19(4)31-34)26(11-2)30(18-36-24(9)15-21(6)33-36)27(12-3)29(25)17-35-23(8)14-20(5)32-35/h13-15H,10-12,16-18H2,1-9H3
InChIKeyYLJGWSFOYWSJMT-UHFFFAOYSA-N
MW486.71 g/mol
LogP5.96
Rot. Bonds9

About 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole

1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole (PubChem CID 100942121) has the molecular formula C30H42N6 and a molecular weight of 486.71 g/mol. Its IUPAC name is 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole
PubChem CID100942121
Molecular FormulaC30H42N6
Molecular Weight486.71 g/mol
Exact Mass486.35
IUPAC Name1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole
SMILESCCc1c(Cn2nc(C)cc2C)c(CC)c(Cn2nc(C)cc2C)c(CC)c1Cn1nc(C)cc1C
InChIInChI=1S/C30H42N6/c1-10-25-28(16-34-22(7)13-19(4)31-34)26(11-2)30(18-36-24(9)15-21(6)33-36)27(12-3)29(25)17-35-23(8)14-20(5)32-35/h13-15H,10-12,16-18H2,1-9H3
InChIKeyYLJGWSFOYWSJMT-UHFFFAOYSA-N
XLogP5.96
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.71
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole?
The IUPAC name of 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole (CID 100942121) is 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole?
The canonical SMILES for 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole is CCc1c(Cn2nc(C)cc2C)c(CC)c(Cn2nc(C)cc2C)c(CC)c1Cn1nc(C)cc1C.
What is the InChIKey of 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole?
The InChIKey is YLJGWSFOYWSJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6/c1-10-25-28(16-34-22(7)13-19(4)31-34)26(11-2)30(18-36-24(9)15-21(6)33-36)27(12-3)29(25)17-35-23(8)14-20(5)32-35/h13-15H,10-12,16-18H2,1-9H3.
What are the key properties of 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole?
1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole has a molecular weight of 486.71 g/mol, XLogP of 5.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis[(3,5-dimethylpyrazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]-3,5-dimethylpyrazole is sourced from PubChem (CID 100942121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).