[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate

C27H24FN3O3 — CID 46013535

IUPAC[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(-c3ccc(C)cc3)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1
InChIInChI=1S/C27H24FN3O3/c1-4-24(33)29-22-13-9-19(10-14-22)25-26(20-7-5-17(2)6-8-20)30-31(27(25)34-18(3)32)23-15-11-21(28)12-16-23/h5-16H,4H2,1-3H3,(H,29,33)
InChIKeyZELNETWHXPLIRK-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.93
Rot. Bonds6

About [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate

[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013535) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013535
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
SMILESCCC(=O)Nc1ccc(-c2c(-c3ccc(C)cc3)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1
InChIInChI=1S/C27H24FN3O3/c1-4-24(33)29-22-13-9-19(10-14-22)25-26(20-7-5-17(2)6-8-20)30-31(27(25)34-18(3)32)23-15-11-21(28)12-16-23/h5-16H,4H2,1-3H3,(H,29,33)
InChIKeyZELNETWHXPLIRK-UHFFFAOYSA-N
XLogP5.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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
[4-(4-acetamidophenyl)-1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl] acetate
CID 46013229
[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
[3-[4-(dimethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013930
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 46013691
[3-(3-methylphenyl)-1-(4-methylphenyl)-4-[4-[(2-phenylacetyl)amino]phenyl]pyrazol-5-yl] acetate
CID 42838346
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013456
[3-(3-fluorophenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 46013459
[3-(2-methoxyphenyl)-1-(4-methylphenyl)-4-[4-(2-methylpropanoylamino)phenyl]pyrazol-5-yl] acetate
CID 46013555
[3-(3,4-dimethoxyphenyl)-4-[4-[(3-fluorobenzoyl)amino]phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
CID 42838194

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate (CID 46013535) is [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is CCC(=O)Nc1ccc(-c2c(-c3ccc(C)cc3)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is ZELNETWHXPLIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-4-24(33)29-22-13-9-19(10-14-22)25-26(20-7-5-17(2)6-8-20)30-31(27(25)34-18(3)32)23-15-11-21(28)12-16-23/h5-16H,4H2,1-3H3,(H,29,33).
What are the key properties of [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate?
[1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 457.51 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-(4-methylphenyl)-4-[4-(propanoylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).