1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole

C37H40N6 — CID 101454350

IUPAC1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole
SMILESCc1cc(C)c(-c2ccn(C(n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1
InChIInChI=1S/C37H40N6/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9/h10-21,37H,1-9H3
InChIKeyYLIYAGNWGFMNIW-UHFFFAOYSA-N
MW568.77 g/mol
LogP8.61
Rot. Bonds6

About 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole

1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole (PubChem CID 101454350) has the molecular formula C37H40N6 and a molecular weight of 568.77 g/mol. Its IUPAC name is 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole.

Molecular Properties

Compound Name1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole
PubChem CID101454350
Molecular FormulaC37H40N6
Molecular Weight568.77 g/mol
Exact Mass568.33
IUPAC Name1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole
SMILESCc1cc(C)c(-c2ccn(C(n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1
InChIInChI=1S/C37H40N6/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9/h10-21,37H,1-9H3
InChIKeyYLIYAGNWGFMNIW-UHFFFAOYSA-N
XLogP8.61
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.77
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 168306427
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Frequently Asked Questions

What is the IUPAC name of 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole?
The IUPAC name of 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole (CID 101454350) is 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole.
What is the SMILES notation for 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole?
The canonical SMILES for 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole is Cc1cc(C)c(-c2ccn(C(n3ccc(-c4c(C)cc(C)cc4C)n3)n3ccc(-c4c(C)cc(C)cc4C)n3)n2)c(C)c1.
What is the InChIKey of 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole?
The InChIKey is YLIYAGNWGFMNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6/c1-22-16-25(4)34(26(5)17-22)31-10-13-41(38-31)37(42-14-11-32(39-42)35-27(6)18-23(2)19-28(35)7)43-15-12-33(40-43)36-29(8)20-24(3)21-30(36)9/h10-21,37H,1-9H3.
What are the key properties of 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole?
1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole has a molecular weight of 568.77 g/mol, XLogP of 8.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]methyl]-3-(2,4,6-trimethylphenyl)pyrazole is sourced from PubChem (CID 101454350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).