[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate

C34H31N3O6 — CID 46013709

IUPAC[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
SMILESCOc1cc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C34H31N3O6/c1-21-11-13-24(14-12-21)33(39)35-26-17-15-23(16-18-26)30-31(25-19-28(40-3)32(42-5)29(20-25)41-4)36-37(34(30)43-22(2)38)27-9-7-6-8-10-27/h6-20H,1-5H3,(H,35,39)
InChIKeyAUQOUSDDVVLBQZ-UHFFFAOYSA-N
MW577.64 g/mol
LogP6.72
Rot. Bonds9

About [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate

[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate (PubChem CID 46013709) has the molecular formula C34H31N3O6 and a molecular weight of 577.64 g/mol. Its IUPAC name is [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
PubChem CID46013709
Molecular FormulaC34H31N3O6
Molecular Weight577.64 g/mol
Exact Mass577.22
IUPAC Name[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
SMILESCOc1cc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C34H31N3O6/c1-21-11-13-24(14-12-21)33(39)35-26-17-15-23(16-18-26)30-31(25-19-28(40-3)32(42-5)29(20-25)41-4)36-37(34(30)43-22(2)38)27-9-7-6-8-10-27/h6-20H,1-5H3,(H,35,39)
InChIKeyAUQOUSDDVVLBQZ-UHFFFAOYSA-N
XLogP6.72
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(4-benzamidophenyl)-3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013587
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-propan-2-ylpyrazol-5-yl] acetate
CID 46013776
[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194
[3-(3,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 46150698
[4-[4-[(3-bromobenzoyl)amino]phenyl]-3-(3,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838229
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[4-[4-[(3-chlorobenzoyl)amino]phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl] acetate
CID 46013479
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555
[3-(2-methoxyphenyl)-4-[4-(2-methylpropanoylamino)phenyl]-1-phenylpyrazol-5-yl] acetate
CID 42838137
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate (CID 46013709) is [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate is COc1cc(-c2nn(-c3ccccc3)c(OC(C)=O)c2-c2ccc(NC(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate?
The InChIKey is AUQOUSDDVVLBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O6/c1-21-11-13-24(14-12-21)33(39)35-26-17-15-23(16-18-26)30-31(25-19-28(40-3)32(42-5)29(20-25)41-4)36-37(34(30)43-22(2)38)27-9-7-6-8-10-27/h6-20H,1-5H3,(H,35,39).
What are the key properties of [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate?
[4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate has a molecular weight of 577.64 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-methylbenzoyl)amino]phenyl]-1-phenyl-3-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).