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

C27H22FN3O6 — CID 46013691

IUPAC[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCOCC(=O)Nc1ccc(-c2c(-c3ccc4c(c3)OCO4)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1
InChIInChI=1S/C27H22FN3O6/c1-16(32)37-27-25(17-3-8-20(9-4-17)29-24(33)14-34-2)26(18-5-12-22-23(13-18)36-15-35-22)30-31(27)21-10-6-19(28)7-11-21/h3-13H,14-15H2,1-2H3,(H,29,33)
InChIKeyFCTIDSJFHKNFDW-UHFFFAOYSA-N
MW503.49 g/mol
LogP4.58
Rot. Bonds7

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

[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate (PubChem CID 46013691) has the molecular formula C27H22FN3O6 and a molecular weight of 503.49 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
PubChem CID46013691
Molecular FormulaC27H22FN3O6
Molecular Weight503.49 g/mol
Exact Mass503.15
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate
SMILESCOCC(=O)Nc1ccc(-c2c(-c3ccc4c(c3)OCO4)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1
InChIInChI=1S/C27H22FN3O6/c1-16(32)37-27-25(17-3-8-20(9-4-17)29-24(33)14-34-2)26(18-5-12-22-23(13-18)36-15-35-22)30-31(27)21-10-6-19(28)7-11-21/h3-13H,14-15H2,1-2H3,(H,29,33)
InChIKeyFCTIDSJFHKNFDW-UHFFFAOYSA-N
XLogP4.58
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate (CID 46013691) is [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate is COCC(=O)Nc1ccc(-c2c(-c3ccc4c(c3)OCO4)nn(-c3ccc(F)cc3)c2OC(C)=O)cc1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
The InChIKey is FCTIDSJFHKNFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O6/c1-16(32)37-27-25(17-3-8-20(9-4-17)29-24(33)14-34-2)26(18-5-12-22-23(13-18)36-15-35-22)30-31(27)21-10-6-19(28)7-11-21/h3-13H,14-15H2,1-2H3,(H,29,33).
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate?
[3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate has a molecular weight of 503.49 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-4-[4-[(2-methoxyacetyl)amino]phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).