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

C28H20FN3O3S — CID 46013462

IUPAC[3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(-c2cccc(F)c2)nn1-c1ccccc1
InChIInChI=1S/C28H20FN3O3S/c1-18(33)35-28-25(19-12-14-22(15-13-19)30-27(34)24-11-6-16-36-24)26(20-7-5-8-21(29)17-20)31-32(28)23-9-3-2-4-10-23/h2-17H,1H3,(H,30,34)
InChIKeyGLZBHJLIDFXCEC-UHFFFAOYSA-N
MW497.55 g/mol
LogP6.58
Rot. Bonds6

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

[3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (PubChem CID 46013462) has the molecular formula C28H20FN3O3S and a molecular weight of 497.55 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
PubChem CID46013462
Molecular FormulaC28H20FN3O3S
Molecular Weight497.55 g/mol
Exact Mass497.12
IUPAC Name[3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate
SMILESCC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(-c2cccc(F)c2)nn1-c1ccccc1
InChIInChI=1S/C28H20FN3O3S/c1-18(33)35-28-25(19-12-14-22(15-13-19)30-27(34)24-11-6-16-36-24)26(20-7-5-8-21(29)17-20)31-32(28)23-9-3-2-4-10-23/h2-17H,1H3,(H,30,34)
InChIKeyGLZBHJLIDFXCEC-UHFFFAOYSA-N
XLogP6.58
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Fluorophenyl)-3-(4-methylphenyl)-4-(4-propanamidophenyl)-1H-pyrazol-5-YL acetate
CID 46013535
1,3-Bis(4-fluorophenyl)-4-[4-(3-methylbutanamido)phenyl]-1H-pyrazol-5-YL acetate
CID 46013731
3-methyl-1-phenyl-4-(p-tolylthio)-1H-pyrazol-5-yl 2,6-difluorobenzoate
CID 2153754
4-(4-Cyclopropaneamidophenyl)-3-(2-fluorophenyl)-1-phenyl-1H-pyrazol-5-YL acetate
CID 46013400
4-(4-Benzamidophenyl)-3-(3-fluorophenyl)-1-phenyl-1H-pyrazol-5-YL acetate
CID 46013463
1,3-Bis(4-fluorophenyl)-4-[4-(2-methylpropanamido)phenyl]-1H-pyrazol-5-YL acetate
CID 46013728
1,3-Bis(4-fluorophenyl)-4-(4-propanamidophenyl)-1H-pyrazol-5-YL acetate
CID 46013732
[4-[4-(Cyclopentanecarbonylamino)phenyl]-1-(3-fluorophenyl)-3-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42838367
3-Cyclopropyl-4-[4-(4-fluorobenzamido)phenyl]-1-(3-methylphenyl)-1H-pyrazol-5-YL acetate
CID 46013332
4-[4-(4-Fluorobenzamido)phenyl]-1-(3-methylphenyl)-3-(2-methylpropyl)-1H-pyrazol-5-YL acetate
CID 46013381
4-[4-(3,3-Dimethylbutanamido)phenyl]-3-(2-fluorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-5-YL acetate
CID 46013429
3-(2-Fluorophenyl)-1-(2-methylphenyl)-4-[4-(thiophene-2-amido)phenyl]-1H-pyrazol-5-YL acetate
CID 46013434

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The IUPAC name of [3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate (CID 46013462) is [3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate.
What is the SMILES notation for [3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The canonical SMILES for [3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is CC(=O)Oc1c(-c2ccc(NC(=O)c3cccs3)cc2)c(-c2cccc(F)c2)nn1-c1ccccc1.
What is the InChIKey of [3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
The InChIKey is GLZBHJLIDFXCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN3O3S/c1-18(33)35-28-25(19-12-14-22(15-13-19)30-27(34)24-11-6-16-36-24)26(20-7-5-8-21(29)17-20)31-32(28)23-9-3-2-4-10-23/h2-17H,1H3,(H,30,34).
What are the key properties of [3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate?
[3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate has a molecular weight of 497.55 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-1-phenyl-4-[4-(thiophene-2-carbonylamino)phenyl]pyrazol-5-yl] acetate is sourced from PubChem (CID 46013462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).