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

C31H23F2N3O3 — CID 46013456

IUPAC[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3F)cc2)c(-c2cccc(F)c2)nn1-c1ccc(C)cc1
InChIInChI=1S/C31H23F2N3O3/c1-19-10-16-25(17-11-19)36-31(39-20(2)37)28(29(35-36)22-6-5-7-23(32)18-22)21-12-14-24(15-13-21)34-30(38)26-8-3-4-9-27(26)33/h3-18H,1-2H3,(H,34,38)
InChIKeyVIVHMSGVBBGNFC-UHFFFAOYSA-N
MW523.54 g/mol
LogP6.97
Rot. Bonds6

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

[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 46013456) has the molecular formula C31H23F2N3O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is [4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate
PubChem CID46013456
Molecular FormulaC31H23F2N3O3
Molecular Weight523.54 g/mol
Exact Mass523.17
IUPAC Name[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3F)cc2)c(-c2cccc(F)c2)nn1-c1ccc(C)cc1
InChIInChI=1S/C31H23F2N3O3/c1-19-10-16-25(17-11-19)36-31(39-20(2)37)28(29(35-36)22-6-5-7-23(32)18-22)21-12-14-24(15-13-21)34-30(38)26-8-3-4-9-27(26)33/h3-18H,1-2H3,(H,34,38)
InChIKeyVIVHMSGVBBGNFC-UHFFFAOYSA-N
XLogP6.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate (CID 46013456) is [4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3F)cc2)c(-c2cccc(F)c2)nn1-c1ccc(C)cc1.
What is the InChIKey of [4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is VIVHMSGVBBGNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N3O3/c1-19-10-16-25(17-11-19)36-31(39-20(2)37)28(29(35-36)22-6-5-7-23(32)18-22)21-12-14-24(15-13-21)34-30(38)26-8-3-4-9-27(26)33/h3-18H,1-2H3,(H,34,38).
What are the key properties of [4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate?
[4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 523.54 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-fluorobenzoyl)amino]phenyl]-3-(3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).