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

C29H22FN3O4 — CID 46013447

IUPAC[3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(-c2cccc(F)c2)nn1-c1ccc(C)cc1
InChIInChI=1S/C29H22FN3O4/c1-18-8-14-24(15-9-18)33-29(37-19(2)34)26(27(32-33)21-5-3-6-22(30)17-21)20-10-12-23(13-11-20)31-28(35)25-7-4-16-36-25/h3-17H,1-2H3,(H,31,35)
InChIKeyIBQIEWWCEYNKTE-UHFFFAOYSA-N
MW495.51 g/mol
LogP6.42
Rot. Bonds6

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

[3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate (PubChem CID 46013447) has the molecular formula C29H22FN3O4 and a molecular weight of 495.51 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
PubChem CID46013447
Molecular FormulaC29H22FN3O4
Molecular Weight495.51 g/mol
Exact Mass495.16
IUPAC Name[3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(-c2cccc(F)c2)nn1-c1ccc(C)cc1
InChIInChI=1S/C29H22FN3O4/c1-18-8-14-24(15-9-18)33-29(37-19(2)34)26(27(32-33)21-5-3-6-22(30)17-21)20-10-12-23(13-11-20)31-28(35)25-7-4-16-36-25/h3-17H,1-2H3,(H,31,35)
InChIKeyIBQIEWWCEYNKTE-UHFFFAOYSA-N
XLogP6.42
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The IUPAC name of [3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate (CID 46013447) is [3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The canonical SMILES for [3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3ccco3)cc2)c(-c2cccc(F)c2)nn1-c1ccc(C)cc1.
What is the InChIKey of [3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?
The InChIKey is IBQIEWWCEYNKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O4/c1-18-8-14-24(15-9-18)33-29(37-19(2)34)26(27(32-33)21-5-3-6-22(30)17-21)20-10-12-23(13-11-20)31-28(35)25-7-4-16-36-25/h3-17H,1-2H3,(H,31,35).
What are the key properties of [3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate?
[3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate has a molecular weight of 495.51 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-4-[4-(furan-2-carbonylamino)phenyl]-1-(4-methylphenyl)pyrazol-5-yl] acetate is sourced from PubChem (CID 46013447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).