[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate

C33H26F3N3O4 — CID 42838143

IUPAC[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
SMILESCOc1ccccc1-c1nn(-c2ccccc2C)c(OC(C)=O)c1-c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H26F3N3O4/c1-20-8-4-6-10-27(20)39-32(43-21(2)40)29(30(38-39)26-9-5-7-11-28(26)42-3)22-14-18-25(19-15-22)37-31(41)23-12-16-24(17-13-23)33(34,35)36/h4-19H,1-3H3,(H,37,41)
InChIKeyNRYSYSCPEAZGNZ-UHFFFAOYSA-N
MW585.58 g/mol
LogP7.72
Rot. Bonds7

About [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate

[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 42838143) has the molecular formula C33H26F3N3O4 and a molecular weight of 585.58 g/mol. Its IUPAC name is [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
PubChem CID42838143
Molecular FormulaC33H26F3N3O4
Molecular Weight585.58 g/mol
Exact Mass585.19
IUPAC Name[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
SMILESCOc1ccccc1-c1nn(-c2ccccc2C)c(OC(C)=O)c1-c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C33H26F3N3O4/c1-20-8-4-6-10-27(20)39-32(43-21(2)40)29(30(38-39)26-9-5-7-11-28(26)42-3)22-14-18-25(19-15-22)37-31(41)23-12-16-24(17-13-23)33(34,35)36/h4-19H,1-3H3,(H,37,41)
InChIKeyNRYSYSCPEAZGNZ-UHFFFAOYSA-N
XLogP7.72
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2,4-dimethoxyphenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42838175
[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1-(2,3-dimethylphenyl)-3-(2-fluorophenyl)pyrazol-5-yl] acetate
CID 46013409
[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-(3,4,5-trimethoxyphenyl)pyrazol-5-yl] acetate
CID 46013709
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate
CID 46013684
[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-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-4-[4-(propylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 46150840
[4-[4-[(4-fluorobenzoyl)amino]phenyl]-1,3-bis(4-fluorophenyl)pyrazol-5-yl] acetate
CID 46013727
[3-(4-methoxyphenyl)-4-[4-(3-methylbutanoylamino)phenyl]-1-(2-methylphenyl)pyrazol-5-yl] acetate
CID 42837970
[1-(2,4-dimethylphenyl)-3-(2-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013421

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate (CID 42838143) is [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate is COc1ccccc1-c1nn(-c2ccccc2C)c(OC(C)=O)c1-c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is NRYSYSCPEAZGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O4/c1-20-8-4-6-10-27(20)39-32(43-21(2)40)29(30(38-39)26-9-5-7-11-28(26)42-3)22-14-18-25(19-15-22)37-31(41)23-12-16-24(17-13-23)33(34,35)36/h4-19H,1-3H3,(H,37,41).
What are the key properties of [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate?
[3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 585.58 g/mol, XLogP of 7.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxyphenyl)-1-(2-methylphenyl)-4-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 42838143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).