[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate

C29H27N3O5 — CID 46013683

IUPAC[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(-c3ccc4c(c3)OCO4)nn(-c3cc(C)ccc3C)c2OC(C)=O)cc1
InChIInChI=1S/C29H27N3O5/c1-5-26(34)30-22-11-8-20(9-12-22)27-28(21-10-13-24-25(15-21)36-16-35-24)31-32(29(27)37-19(4)33)23-14-17(2)6-7-18(23)3/h6-15H,5,16H2,1-4H3,(H,30,34)
InChIKeyLFVAIHCEIPWVAO-UHFFFAOYSA-N
MW497.55 g/mol
LogP5.83
Rot. Bonds6

About [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate

[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013683) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013683
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(-c3ccc4c(c3)OCO4)nn(-c3cc(C)ccc3C)c2OC(C)=O)cc1
InChIInChI=1S/C29H27N3O5/c1-5-26(34)30-22-11-8-20(9-12-22)27-28(21-10-13-24-25(15-21)36-16-35-24)31-32(29(27)37-19(4)33)23-14-17(2)6-7-18(23)3/h6-15H,5,16H2,1-4H3,(H,30,34)
InChIKeyLFVAIHCEIPWVAO-UHFFFAOYSA-N
XLogP5.83
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838275
[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013930
[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46150773
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 42837955
[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
CID 42838252
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013691
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838346
[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013863
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684
[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013339

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (CID 46013683) is [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is CCC(=O)Nc1ccc(-c2c(-c3ccc4c(c3)OCO4)nn(-c3cc(C)ccc3C)c2OC(C)=O)cc1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is LFVAIHCEIPWVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-5-26(34)30-22-11-8-20(9-12-22)27-28(21-10-13-24-25(15-21)36-16-35-24)31-32(29(27)37-19(4)33)23-14-17(2)6-7-18(23)3/h6-15H,5,16H2,1-4H3,(H,30,34).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 497.55 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).