[(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate

C32H24FN3O3 — CID 41065742

IUPAC[(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C32H24FN3O3/c1-21-28(29(23-10-4-2-5-11-23)34-36(21)25-12-6-3-7-13-25)32(38)39-31-27-15-9-8-14-26(27)30(37)35(31)20-22-16-18-24(33)19-17-22/h2-19,31H,20H2,1H3/t31-/m0/s1
InChIKeyWSMCSKOBMKRTBX-HKBQPEDESA-N
MW517.56 g/mol
LogP6.50
Rot. Bonds6

About [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate

[(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 41065742) has the molecular formula C32H24FN3O3 and a molecular weight of 517.56 g/mol. Its IUPAC name is [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate
PubChem CID41065742
Molecular FormulaC32H24FN3O3
Molecular Weight517.56 g/mol
Exact Mass517.18
IUPAC Name[(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)O[C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C32H24FN3O3/c1-21-28(29(23-10-4-2-5-11-23)34-36(21)25-12-6-3-7-13-25)32(38)39-31-27-15-9-8-14-26(27)30(37)35(31)20-22-16-18-24(33)19-17-22/h2-19,31H,20H2,1H3/t31-/m0/s1
InChIKeyWSMCSKOBMKRTBX-HKBQPEDESA-N
XLogP6.50
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate (CID 41065742) is [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate is Cc1c(C(=O)O[C@H]2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is WSMCSKOBMKRTBX-HKBQPEDESA-N. The full InChI is InChI=1S/C32H24FN3O3/c1-21-28(29(23-10-4-2-5-11-23)34-36(21)25-12-6-3-7-13-25)32(38)39-31-27-15-9-8-14-26(27)30(37)35(31)20-22-16-18-24(33)19-17-22/h2-19,31H,20H2,1H3/t31-/m0/s1.
What are the key properties of [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?
[(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 41065742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).