[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate

C33H29N3O5 — CID 46013587

IUPAC[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C33H29N3O5/c1-21-9-8-12-26(19-21)36-33(41-22(2)37)30(31(35-36)28-18-17-27(39-3)20-29(28)40-4)23-13-15-25(16-14-23)34-32(38)24-10-6-5-7-11-24/h5-20H,1-4H3,(H,34,38)
InChIKeyWMEDRUSMLKAUIZ-UHFFFAOYSA-N
MW547.61 g/mol
LogP6.71
Rot. Bonds8

About [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate

[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 46013587) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
PubChem CID46013587
Molecular FormulaC33H29N3O5
Molecular Weight547.61 g/mol
Exact Mass547.21
IUPAC Name[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
SMILESCOc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccccc3)cc2)c(OC)c1
InChIInChI=1S/C33H29N3O5/c1-21-9-8-12-26(19-21)36-33(41-22(2)37)30(31(35-36)28-18-17-27(39-3)20-29(28)40-4)23-13-15-25(16-14-23)34-32(38)24-10-6-5-7-11-24/h5-20H,1-4H3,(H,34,38)
InChIKeyWMEDRUSMLKAUIZ-UHFFFAOYSA-N
XLogP6.71
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838229
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013479
[3-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42838175
[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013474
[3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 42838406
[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 42838137
[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 42838143

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate (CID 46013587) is [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate is COc1ccc(-c2nn(-c3cccc(C)c3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccccc3)cc2)c(OC)c1.
What is the InChIKey of [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is WMEDRUSMLKAUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-21-9-8-12-26(19-21)36-33(41-22(2)37)30(31(35-36)28-18-17-27(39-3)20-29(28)40-4)23-13-15-25(16-14-23)34-32(38)24-10-6-5-7-11-24/h5-20H,1-4H3,(H,34,38).
What are the key properties of [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate?
[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 547.61 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).