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

C30H32N4O3 — CID 46013930

IUPAC[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(-c3ccc(N(C)C)cc3)nn(-c3ccc(C)cc3C)c2OC(C)=O)cc1
InChIInChI=1S/C30H32N4O3/c1-7-27(36)31-24-13-9-22(10-14-24)28-29(23-11-15-25(16-12-23)33(5)6)32-34(30(28)37-21(4)35)26-17-8-19(2)18-20(26)3/h8-18H,7H2,1-6H3,(H,31,36)
InChIKeyZTJVSLZOLJFVKX-UHFFFAOYSA-N
MW496.61 g/mol
LogP6.16
Rot. Bonds7

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

[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013930) has the molecular formula C30H32N4O3 and a molecular weight of 496.61 g/mol. Its IUPAC name is [3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013930
Molecular FormulaC30H32N4O3
Molecular Weight496.61 g/mol
Exact Mass496.25
IUPAC Name[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(-c3ccc(N(C)C)cc3)nn(-c3ccc(C)cc3C)c2OC(C)=O)cc1
InChIInChI=1S/C30H32N4O3/c1-7-27(36)31-24-13-9-22(10-14-24)28-29(23-11-15-25(16-12-23)33(5)6)32-34(30(28)37-21(4)35)26-17-8-19(2)18-20(26)3/h8-18H,7H2,1-6H3,(H,31,36)
InChIKeyZTJVSLZOLJFVKX-UHFFFAOYSA-N
XLogP6.16
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (CID 46013930) is [3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is CCC(=O)Nc1ccc(-c2c(-c3ccc(N(C)C)cc3)nn(-c3ccc(C)cc3C)c2OC(C)=O)cc1.
What is the InChIKey of [3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is ZTJVSLZOLJFVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3/c1-7-27(36)31-24-13-9-22(10-14-24)28-29(23-11-15-25(16-12-23)33(5)6)32-34(30(28)37-21(4)35)26-17-8-19(2)18-20(26)3/h8-18H,7H2,1-6H3,(H,31,36).
What are the key properties of [3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 496.61 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).