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

C32H24FN3O3 — CID 3410626

IUPAC[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC2c3ccccc3C(=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
InChIKeyWSMCSKOBMKRTBX-UHFFFAOYSA-N
MW517.56 g/mol
LogP6.50
Rot. Bonds6

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

[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate (PubChem CID 3410626) has the molecular formula C32H24FN3O3 and a molecular weight of 517.56 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate
PubChem CID3410626
Molecular FormulaC32H24FN3O3
Molecular Weight517.56 g/mol
Exact Mass517.18
IUPAC Name[2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC2c3ccccc3C(=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
InChIKeyWSMCSKOBMKRTBX-UHFFFAOYSA-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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Related Compounds

1'-(1-Benzyl-2-methylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 15952711
Ethyl 2-(4-fluorophenyl)-7-(2-methylphenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carboxylate
CID 53875152
benzyl 5-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propyl]-1-[2-(4-fluorophenyl)ethyl]-2-methyl-1H-pyrrole-3-carboxylate
CID 66677892
benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 67977244
Ethyl 4-[5-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)methyl-methylamino]-3-oxopropyl]pyrazol-1-yl]benzoate
CID 68000226
ethyl 3-(4-fluorophenyl)-1-phenyl-5-[(E)-2-phenylethenyl]pyrazole-4-carboxylate
CID 175238114
ethyl 5-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-diphenylpyrazole-4-carboxylate
CID 175745101
4-(1,3-dioxoisoindol-2-yl)butyl (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2539014
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 3647567
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 3882677
(1,3-Dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4532305
2-(4-fluorobenzyl)-3-oxo-2,3-dihydro-1H-isoindol-1-yl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 4544812

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate (CID 3410626) is [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate is Cc1c(C(=O)OC2c3ccccc3C(=O)N2Cc2ccc(F)cc2)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is WSMCSKOBMKRTBX-UHFFFAOYSA-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.
What are the key properties of [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate?
[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 [2-[(4-fluorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] 5-methyl-1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 3410626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).