4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide

C32H33N3O5 — CID 145193964

IUPAC4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H33N3O5/c1-6-33-32(36)24-11-15-26(16-12-24)35-27(14-8-23-10-18-29(38-3)31(20-23)40-5)21-25(34-35)13-7-22-9-17-28(37-2)30(19-22)39-4/h7-21H,6H2,1-5H3,(H,33,36)/b13-7+,14-8+
InChIKeyLIMKQEYOIJZGQD-FNCQTZNRSA-N
MW539.63 g/mol
LogP6.00
Rot. Bonds11

About 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide

4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide (PubChem CID 145193964) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide
PubChem CID145193964
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H33N3O5/c1-6-33-32(36)24-11-15-26(16-12-24)35-27(14-8-23-10-18-29(38-3)31(20-23)40-5)21-25(34-35)13-7-22-9-17-28(37-2)30(19-22)39-4/h7-21H,6H2,1-5H3,(H,33,36)/b13-7+,14-8+
InChIKeyLIMKQEYOIJZGQD-FNCQTZNRSA-N
XLogP6.00
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide?
The IUPAC name of 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide (CID 145193964) is 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide.
What is the SMILES notation for 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide?
The canonical SMILES for 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide is CCNC(=O)c1ccc(-n2nc(/C=C/c3ccc(OC)c(OC)c3)cc2/C=C/c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide?
The InChIKey is LIMKQEYOIJZGQD-FNCQTZNRSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-6-33-32(36)24-11-15-26(16-12-24)35-27(14-8-23-10-18-29(38-3)31(20-23)40-5)21-25(34-35)13-7-22-9-17-28(37-2)30(19-22)39-4/h7-21H,6H2,1-5H3,(H,33,36)/b13-7+,14-8+.
What are the key properties of 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide?
4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide has a molecular weight of 539.63 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide is sourced from PubChem (CID 145193964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).