[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate

C33H27N3O5 — CID 42838275

IUPAC[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1cccc(C)c1
InChIInChI=1S/C33H27N3O5/c1-21-7-6-10-27(17-21)36-33(41-22(2)37)31(32(35-36)25-13-16-28-29(19-25)40-20-39-28)24-11-14-26(15-12-24)34-30(38)18-23-8-4-3-5-9-23/h3-17,19H,18,20H2,1-2H3,(H,34,38)
InChIKeyCDEQXYSAOWXDKK-UHFFFAOYSA-N
MW545.60 g/mol
LogP6.35
Rot. Bonds7

About [3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate

[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 42838275) has the molecular formula C33H27N3O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
PubChem CID42838275
Molecular FormulaC33H27N3O5
Molecular Weight545.60 g/mol
Exact Mass545.20
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1cccc(C)c1
InChIInChI=1S/C33H27N3O5/c1-21-7-6-10-27(17-21)36-33(41-22(2)37)31(32(35-36)25-13-16-28-29(19-25)40-20-39-28)24-11-14-26(15-12-24)34-30(38)18-23-8-4-3-5-9-23/h3-17,19H,18,20H2,1-2H3,(H,34,38)
InChIKeyCDEQXYSAOWXDKK-UHFFFAOYSA-N
XLogP6.35
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838346
[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013683
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013691
[3-[3-(dimethylamino)phenyl]-4-[4-(furan-2-carbonylamino)phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838107
[1-phenyl-4-[4-[(2-phenylacetyl)amino]phenyl]-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013781
[3-cyclopropyl-1-(3-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013339
[4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013863
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate
CID 42838003
[3-cyclopropyl-1-(2-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46150614
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013587
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate (CID 42838275) is [3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)Cc3ccccc3)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1cccc(C)c1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is CDEQXYSAOWXDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O5/c1-21-7-6-10-27(17-21)36-33(41-22(2)37)31(32(35-36)25-13-16-28-29(19-25)40-20-39-28)24-11-14-26(15-12-24)34-30(38)18-23-8-4-3-5-9-23/h3-17,19H,18,20H2,1-2H3,(H,34,38).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate?
[3-(1,3-benzodioxol-5-yl)-1-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 545.60 g/mol, XLogP of 6.35, 7 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-(3-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 42838275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).