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

C28H27FN4O4 — CID 46013971

IUPAC[3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCOCC(=O)Nc1ccc(-c2c(-c3ccc(N(C)C)cc3)nn(-c3cccc(F)c3)c2OC(C)=O)cc1
InChIInChI=1S/C28H27FN4O4/c1-18(34)37-28-26(19-8-12-22(13-9-19)30-25(35)17-36-4)27(20-10-14-23(15-11-20)32(2)3)31-33(28)24-7-5-6-21(29)16-24/h5-16H,17H2,1-4H3,(H,30,35)
InChIKeyXWUIOFXKVXXTTA-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.92
Rot. Bonds8

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

[3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 46013971) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is [3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
PubChem CID46013971
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC Name[3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCOCC(=O)Nc1ccc(-c2c(-c3ccc(N(C)C)cc3)nn(-c3cccc(F)c3)c2OC(C)=O)cc1
InChIInChI=1S/C28H27FN4O4/c1-18(34)37-28-26(19-8-12-22(13-9-19)30-25(35)17-36-4)27(20-10-14-23(15-11-20)32(2)3)31-33(28)24-7-5-6-21(29)16-24/h5-16H,17H2,1-4H3,(H,30,35)
InChIKeyXWUIOFXKVXXTTA-UHFFFAOYSA-N
XLogP4.92
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(3,4-dimethoxyphenyl)-4-[4-(3,3-dimethylbutanoylamino)phenyl]-1-(3-fluorophenyl)pyrazol-5-yl] acetate
CID 46150711
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013691
[1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46150773
[3-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(propan-2-ylcarbamoylamino)phenyl]pyrazol-5-yl] acetate
CID 42838411
[1-(3-fluorophenyl)-4-[4-[(4-methoxybenzoyl)amino]phenyl]-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 46013881
[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013930
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013535
[4-[4-[(2-methoxyacetyl)amino]phenyl]-3-(2-methylpropyl)-1-phenylpyrazol-5-yl] acetate
CID 46013370
[3-[3-(dimethylamino)phenyl]-1-(4-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
CID 42838104
[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
[1,3-bis(4-fluorophenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013728

Frequently Asked Questions

What is the IUPAC name of [3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate (CID 46013971) is [3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate is COCC(=O)Nc1ccc(-c2c(-c3ccc(N(C)C)cc3)nn(-c3cccc(F)c3)c2OC(C)=O)cc1.
What is the InChIKey of [3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is XWUIOFXKVXXTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-18(34)37-28-26(19-8-12-22(13-9-19)30-25(35)17-36-4)27(20-10-14-23(15-11-20)32(2)3)31-33(28)24-7-5-6-21(29)16-24/h5-16H,17H2,1-4H3,(H,30,35).
What are the key properties of [3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
[3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 502.55 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(dimethylamino)phenyl]-1-(3-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).