(1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C25H16FN3O4 — CID 4532305

IUPAC(1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H16FN3O4/c26-17-12-10-16(11-13-17)22-21(14-29(27-22)18-6-2-1-3-7-18)25(32)33-15-28-23(30)19-8-4-5-9-20(19)24(28)31/h1-14H,15H2
InChIKeyIFGPRXCXTYKZML-UHFFFAOYSA-N
MW441.42 g/mol
LogP4.09
Rot. Bonds5

About (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

(1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 4532305) has the molecular formula C25H16FN3O4 and a molecular weight of 441.42 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID4532305
Molecular FormulaC25H16FN3O4
Molecular Weight441.42 g/mol
Exact Mass441.11
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H16FN3O4/c26-17-12-10-16(11-13-17)22-21(14-29(27-22)18-6-2-1-3-7-18)25(32)33-15-28-23(30)19-8-4-5-9-20(19)24(28)31/h1-14H,15H2
InChIKeyIFGPRXCXTYKZML-UHFFFAOYSA-N
XLogP4.09
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate
CID 827499
2-(1,3-Diphenyl-1H-pyrazol-4-yl)-5-phenyl-1,3,4-oxadiazole
CID 46934113
2-[3-(4-Fluorophenyl)-1-phenylpyrazol-4-yl]-5-phenyl-1,3,4-oxadiazole
CID 46934115
Methyl 1-(2,4-difluorophenyl)-3-phenylpyrazole-4-carboxylate
CID 135066487
(2-Oxo-2-pyrrolidin-1-ylethyl) 1,3-diphenylpyrazole-4-carboxylate
CID 2357906
(2-Oxo-2-pyrrolidin-1-ylethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580818
methyl 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2898266
Ethyl 3-(4-fluorophenyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2901180
Methyl 4-[2-[acetyl-[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]-5-fluorophenyl]-2-fluorobenzoate
CID 57620134
Benzyl 3-{4-[7-(aminocarbonyl)-5-fluoro-2H-indazol-2-yl]phenyl}piperidine-1-carboxylate
CID 67025956
Methyl 5-fluoro-2-[3-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate
CID 67025958
benzyl 4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 67977244

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 4532305) is (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is IFGPRXCXTYKZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16FN3O4/c26-17-12-10-16(11-13-17)22-21(14-29(27-22)18-6-2-1-3-7-18)25(32)33-15-28-23(30)19-8-4-5-9-20(19)24(28)31/h1-14H,15H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 441.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4532305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).