[(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate

C20H19N3O3 — CID 132547138

IUPAC[(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=NN(c2ccccc2)[C@@]12c1ccccc1C(=O)N2C
InChIInChI=1S/C20H19N3O3/c1-13-18(26-14(2)24)20(23(21-13)15-9-5-4-6-10-15)17-12-8-7-11-16(17)19(25)22(20)3/h4-12,18H,1-3H3/t18-,20+/m1/s1
InChIKeyVPDNFAIWHUKZEP-QUCCMNQESA-N
MW349.39 g/mol
LogP2.75
Rot. Bonds2

About [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate

[(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate (PubChem CID 132547138) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate.

Molecular Properties

Compound Name[(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate
PubChem CID132547138
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name[(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=NN(c2ccccc2)[C@@]12c1ccccc1C(=O)N2C
InChIInChI=1S/C20H19N3O3/c1-13-18(26-14(2)24)20(23(21-13)15-9-5-4-6-10-15)17-12-8-7-11-16(17)19(25)22(20)3/h4-12,18H,1-3H3/t18-,20+/m1/s1
InChIKeyVPDNFAIWHUKZEP-QUCCMNQESA-N
XLogP2.75
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate with MolForge

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Related Compounds

(5S)-4-chloro-1,2',3-trimethylspiro[4H-pyrazole-5,3'-isoindole]-1'-one
CID 102220650
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 67470150
ethyl 1-(hydroxymethyl)-2-methyl-3-oxoisoindole-1-carboxylate
CID 67470245
3,3-bis(hydroxymethyl)-2-methylisoindol-1-one;ethane
CID 90770318
3-hydroxy-2-methyl-3-(phenoxymethyl)isoindol-1-one
CID 86053529
(1-ethyl-1-methyl-3-oxo-2H-inden-2-yl) acetate
CID 155801744
3'-benzoyl-4'-methyl-1'-phenylspiro[3H-indene-2,5'-4H-pyrazole]-1-one
CID 139236870
1,1,2,2-tetramethyl-2'-phenylspiro[cyclopropane-3,3'-isoindole]-1'-one
CID 144897023
(4'-methyl-2',4-diphenylspiro[1,3,4-thiadiazole-5,1'-phthalazine]-2-yl)-phenylmethanone
CID 4554603
methyl 1',3'-dioxo-1,4-diphenylspiro[4H-pyrazole-5,2'-indene]-3-carboxylate
CID 11732342
3-(aminomethyl)-3-(hydroxymethyl)-2-methylisoindol-1-one;ethane
CID 91105211

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate?
The IUPAC name of [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate (CID 132547138) is [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate.
What is the SMILES notation for [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate?
The canonical SMILES for [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate is CC(=O)O[C@@H]1C(C)=NN(c2ccccc2)[C@@]12c1ccccc1C(=O)N2C.
What is the InChIKey of [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate?
The InChIKey is VPDNFAIWHUKZEP-QUCCMNQESA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-18(26-14(2)24)20(23(21-13)15-9-5-4-6-10-15)17-12-8-7-11-16(17)19(25)22(20)3/h4-12,18H,1-3H3/t18-,20+/m1/s1.
What are the key properties of [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate?
[(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate has a molecular weight of 349.39 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2',3-dimethyl-3'-oxo-1-phenylspiro[4H-pyrazole-5,1'-isoindole]-4-yl] acetate is sourced from PubChem (CID 132547138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).