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

C33H37N3O5 — CID 42838252

IUPAC[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(C)ccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)(C)C)cc2)c1
InChIInChI=1S/C33H37N3O5/c1-20-9-10-21(2)28(15-20)36-32(41-22(3)37)30(31(35-36)24-16-26(39-7)18-27(17-24)40-8)23-11-13-25(14-12-23)34-29(38)19-33(4,5)6/h9-18H,19H2,1-8H3,(H,34,38)
InChIKeyPZYSWONYLXNVOI-UHFFFAOYSA-N
MW555.68 g/mol
LogP7.14
Rot. Bonds8

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

[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate (PubChem CID 42838252) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
PubChem CID42838252
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC Name[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
SMILESCOc1cc(OC)cc(-c2nn(-c3cc(C)ccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)(C)C)cc2)c1
InChIInChI=1S/C33H37N3O5/c1-20-9-10-21(2)28(15-20)36-32(41-22(3)37)30(31(35-36)24-16-26(39-7)18-27(17-24)40-8)23-11-13-25(14-12-23)34-29(38)19-33(4,5)6/h9-18H,19H2,1-8H3,(H,34,38)
InChIKeyPZYSWONYLXNVOI-UHFFFAOYSA-N
XLogP7.14
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate with MolForge

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Related Compounds

[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 42837955
[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46150773
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013683
[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42837970
[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46150711
[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013930
[4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-methylphenyl)-3-propylpyrazol-5-yl] acetate
CID 42838003
[3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 46150840
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[1-(2,3-dimethylphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-3-(3-methoxyphenyl)pyrazol-5-yl] acetate
CID 46150647

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate (CID 42838252) is [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate is COc1cc(OC)cc(-c2nn(-c3cc(C)ccc3C)c(OC(C)=O)c2-c2ccc(NC(=O)CC(C)(C)C)cc2)c1.
What is the InChIKey of [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate?
The InChIKey is PZYSWONYLXNVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-20-9-10-21(2)28(15-20)36-32(41-22(3)37)30(31(35-36)24-16-26(39-7)18-27(17-24)40-8)23-11-13-25(14-12-23)34-29(38)19-33(4,5)6/h9-18H,19H2,1-8H3,(H,34,38).
What are the key properties of [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate?
[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate has a molecular weight of 555.68 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 42838252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).