3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole

C29H30N2 — CID 17025686

IUPAC3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(C)c2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C29H30N2/c1-7-24-10-12-25(13-11-24)18-31-29(27-15-9-20(3)22(5)17-27)23(6)28(30-31)26-14-8-19(2)21(4)16-26/h7-17H,1,18H2,2-6H3
InChIKeyUIRUBGILOGEPST-UHFFFAOYSA-N
MW406.57 g/mol
LogP7.45
Rot. Bonds5

About 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole

3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole (PubChem CID 17025686) has the molecular formula C29H30N2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole.

Molecular Properties

Compound Name3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole
PubChem CID17025686
Molecular FormulaC29H30N2
Molecular Weight406.57 g/mol
Exact Mass406.24
IUPAC Name3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(C)c2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C29H30N2/c1-7-24-10-12-25(13-11-24)18-31-29(27-15-9-20(3)22(5)17-27)23(6)28(30-31)26-14-8-19(2)21(4)16-26/h7-17H,1,18H2,2-6H3
InChIKeyUIRUBGILOGEPST-UHFFFAOYSA-N
XLogP7.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole?
The IUPAC name of 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole (CID 17025686) is 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole.
What is the SMILES notation for 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole?
The canonical SMILES for 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole is C=Cc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(C)c2-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole?
The InChIKey is UIRUBGILOGEPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2/c1-7-24-10-12-25(13-11-24)18-31-29(27-15-9-20(3)22(5)17-27)23(6)28(30-31)26-14-8-19(2)21(4)16-26/h7-17H,1,18H2,2-6H3.
What are the key properties of 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole?
3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole has a molecular weight of 406.57 g/mol, XLogP of 7.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]-4-methylpyrazole is sourced from PubChem (CID 17025686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).