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

C30H25N3O5 — CID 162671516

IUPAC4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-n2nc(/C=C/c3ccc4c(c3)OCO4)cc2/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H25N3O5/c1-2-31-30(34)22-7-11-24(12-8-22)33-25(10-4-21-6-14-27-29(16-21)38-19-36-27)17-23(32-33)9-3-20-5-13-26-28(15-20)37-18-35-26/h3-17H,2,18-19H2,1H3,(H,31,34)/b9-3+,10-4+
InChIKeySNQGGCPXPYBHOG-LQIBPGRFSA-N
MW507.55 g/mol
LogP5.42
Rot. Bonds7

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

4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide (PubChem CID 162671516) has the molecular formula C30H25N3O5 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide
PubChem CID162671516
Molecular FormulaC30H25N3O5
Molecular Weight507.55 g/mol
Exact Mass507.18
IUPAC Name4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(-n2nc(/C=C/c3ccc4c(c3)OCO4)cc2/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C30H25N3O5/c1-2-31-30(34)22-7-11-24(12-8-22)33-25(10-4-21-6-14-27-29(16-21)38-19-36-27)17-23(32-33)9-3-20-5-13-26-28(15-20)37-18-35-26/h3-17H,2,18-19H2,1H3,(H,31,34)/b9-3+,10-4+
InChIKeySNQGGCPXPYBHOG-LQIBPGRFSA-N
XLogP5.42
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-Dimethoxyphenyl)methyl]-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanamide
CID 16022664
N-(1,3-benzodioxol-5-ylmethyl)-3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 2811299
Benzo[1,3]dioxole-5-carboxylic acid [2-(3,5-dimethyl-pyrazol-1-yl)-propyl]-amide
CID 6499837
4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-(2-methylpropyl)benzamide
CID 145193925
[4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 145193950
4-[3,5-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide
CID 145193964
[5-[2-(1,3-Benzodioxol-5-yl)ethylamino]-1-phenyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 155552895
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]-3-methylbenzamide
CID 21877611
N-[3-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1H-indazol-6-yl]-methylamino]phenyl]benzamide
CID 22978281
N-(1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2582461
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 2999035
N-[(3,4-Dimethoxyphenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxo-2H,6H,7H-pyrazolo[3,4-D]pyridazin-6-YL]butanamide
CID 16022696

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide?
The IUPAC name of 4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide (CID 162671516) is 4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide.
What is the SMILES notation for 4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide?
The canonical SMILES for 4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide is CCNC(=O)c1ccc(-n2nc(/C=C/c3ccc4c(c3)OCO4)cc2/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide?
The InChIKey is SNQGGCPXPYBHOG-LQIBPGRFSA-N. The full InChI is InChI=1S/C30H25N3O5/c1-2-31-30(34)22-7-11-24(12-8-22)33-25(10-4-21-6-14-27-29(16-21)38-19-36-27)17-23(32-33)9-3-20-5-13-26-28(15-20)37-18-35-26/h3-17H,2,18-19H2,1H3,(H,31,34)/b9-3+,10-4+.
What are the key properties of 4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide?
4-[3,5-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide has a molecular weight of 507.55 g/mol, XLogP of 5.42, 7 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-(1,3-benzodioxol-5-yl)ethenyl]pyrazol-1-yl]-N-ethylbenzamide is sourced from PubChem (CID 162671516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).