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

C25H17N3O4 — CID 3882566

IUPAC(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C25H17N3O4/c29-23-19-13-7-8-14-20(19)24(30)27(23)16-32-25(31)21-15-28(18-11-5-2-6-12-18)26-22(21)17-9-3-1-4-10-17/h1-15H,16H2
InChIKeyMKGFPFLAVHCXHT-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.95
Rot. Bonds5

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

(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 3882566) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
PubChem CID3882566
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C25H17N3O4/c29-23-19-13-7-8-14-20(19)24(30)27(23)16-32-25(31)21-15-28(18-11-5-2-6-12-18)26-22(21)17-9-3-1-4-10-17/h1-15H,16H2
InChIKeyMKGFPFLAVHCXHT-UHFFFAOYSA-N
XLogP3.95
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.95
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

(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
(2-nitrophenyl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3470522
(1,3-diphenylpyrazol-4-yl)methyl 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 24600453
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999
[2-(butylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2434472
(3,3-dimethyl-2-oxobutyl) 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842156
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
(3-oxo-2-propyl-1H-isoindol-1-yl) 1,3-diphenylpyrazole-4-carboxylate
CID 4603121
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 8653888
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 2659581
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-(4-methylphenyl)-3-phenylpyrazole-4-carboxylate
CID 18130445

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate (CID 3882566) is (1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate is O=C(OCN1C(=O)c2ccccc2C1=O)c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is MKGFPFLAVHCXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4/c29-23-19-13-7-8-14-20(19)24(30)27(23)16-32-25(31)21-15-28(18-11-5-2-6-12-18)26-22(21)17-9-3-1-4-10-17/h1-15H,16H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate?
(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 3.95, 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 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 3882566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).