[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate

C28H26FN3O4 — CID 46150773

IUPAC[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCOCC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nn(-c3cc(C)ccc3C)c2OC(C)=O)cc1
InChIInChI=1S/C28H26FN3O4/c1-17-5-6-18(2)24(15-17)32-28(36-19(3)33)26(27(31-32)21-7-11-22(29)12-8-21)20-9-13-23(14-10-20)30-25(34)16-35-4/h5-15H,16H2,1-4H3,(H,30,34)
InChIKeyHGQFIBRDFDPKHS-UHFFFAOYSA-N
MW487.53 g/mol
LogP5.47
Rot. Bonds7

About [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate

[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 46150773) has the molecular formula C28H26FN3O4 and a molecular weight of 487.53 g/mol. Its IUPAC name is [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
PubChem CID46150773
Molecular FormulaC28H26FN3O4
Molecular Weight487.53 g/mol
Exact Mass487.19
IUPAC Name[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCOCC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nn(-c3cc(C)ccc3C)c2OC(C)=O)cc1
InChIInChI=1S/C28H26FN3O4/c1-17-5-6-18(2)24(15-17)32-28(36-19(3)33)26(27(31-32)21-7-11-22(29)12-8-21)20-9-13-23(14-10-20)30-25(34)16-35-4/h5-15H,16H2,1-4H3,(H,30,34)
InChIKeyHGQFIBRDFDPKHS-UHFFFAOYSA-N
XLogP5.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[3-(3,5-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(2,5-dimethylphenyl)pyrazol-5-yl] acetate
CID 42838252
[3-(1,3-benzodioxol-5-yl)-1-(2,5-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013683
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013691
[3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013971
[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013930
[3-(2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-[4-[(4-methylbenzoyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838169
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[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
[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728
[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838346

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate (CID 46150773) is [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate is COCC(=O)Nc1ccc(-c2c(-c3ccc(F)cc3)nn(-c3cc(C)ccc3C)c2OC(C)=O)cc1.
What is the InChIKey of [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is HGQFIBRDFDPKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4/c1-17-5-6-18(2)24(15-17)32-28(36-19(3)33)26(27(31-32)21-7-11-22(29)12-8-21)20-9-13-23(14-10-20)30-25(34)16-35-4/h5-15H,16H2,1-4H3,(H,30,34).
What are the key properties of [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 487.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46150773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).