3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole

C30H32N2O4 — CID 17025406

IUPAC3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(CC)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H32N2O4/c1-7-20-9-11-21(12-10-20)19-32-30(23-14-16-26(34-4)28(18-23)36-6)24(8-2)29(31-32)22-13-15-25(33-3)27(17-22)35-5/h7,9-18H,1,8,19H2,2-6H3
InChIKeyXMURGESFQCDVOL-UHFFFAOYSA-N
MW484.60 g/mol
LogP6.51
Rot. Bonds10

About 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole

3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole (PubChem CID 17025406) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole.

Molecular Properties

Compound Name3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole
PubChem CID17025406
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(CC)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H32N2O4/c1-7-20-9-11-21(12-10-20)19-32-30(23-14-16-26(34-4)28(18-23)36-6)24(8-2)29(31-32)22-13-15-25(33-3)27(17-22)35-5/h7,9-18H,1,8,19H2,2-6H3
InChIKeyXMURGESFQCDVOL-UHFFFAOYSA-N
XLogP6.51
TPSA54.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole?
The IUPAC name of 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole (CID 17025406) is 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole.
What is the SMILES notation for 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole?
The canonical SMILES for 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole is C=Cc1ccc(Cn2nc(-c3ccc(OC)c(OC)c3)c(CC)c2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole?
The InChIKey is XMURGESFQCDVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O4/c1-7-20-9-11-21(12-10-20)19-32-30(23-14-16-26(34-4)28(18-23)36-6)24(8-2)29(31-32)22-13-15-25(33-3)27(17-22)35-5/h7,9-18H,1,8,19H2,2-6H3.
What are the key properties of 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole?
3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole has a molecular weight of 484.60 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4-dimethoxyphenyl)-1-[(4-ethenylphenyl)methyl]-4-ethylpyrazole is sourced from PubChem (CID 17025406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).