2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione

C24H19N3O4 — CID 7960044

IUPAC2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1ccc(C2=NN(C(=O)CN3C(=O)c4ccccc4C3=O)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C24H19N3O4/c1-15-8-10-16(11-9-15)19-13-20(21-7-4-12-31-21)27(25-19)22(28)14-26-23(29)17-5-2-3-6-18(17)24(26)30/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyRKBNBJWZSKMBFR-FQEVSTJZSA-N
MW413.43 g/mol
LogP3.56
Rot. Bonds4

About 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 7960044) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID7960044
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1ccc(C2=NN(C(=O)CN3C(=O)c4ccccc4C3=O)[C@H](c3ccco3)C2)cc1
InChIInChI=1S/C24H19N3O4/c1-15-8-10-16(11-9-15)19-13-20(21-7-4-12-31-21)27(25-19)22(28)14-26-23(29)17-5-2-3-6-18(17)24(26)30/h2-12,20H,13-14H2,1H3/t20-/m0/s1
InChIKeyRKBNBJWZSKMBFR-FQEVSTJZSA-N
XLogP3.56
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 45029538
(5R)-3-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 40778951
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
(5R)-5-ethyl-3-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 41176160
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone
CID 56528723
2-cyclopentylsulfanyl-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 7398239
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 78761682
1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 7407270
1-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methoxyphenoxy)ethanone
CID 7834430
1-[2-[(3R)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 8530671
(3aR,7aR)-2-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124739180

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione (CID 7960044) is 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione is Cc1ccc(C2=NN(C(=O)CN3C(=O)c4ccccc4C3=O)[C@H](c3ccco3)C2)cc1.
What is the InChIKey of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is RKBNBJWZSKMBFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-15-8-10-16(11-9-15)19-13-20(21-7-4-12-31-21)27(25-19)22(28)14-26-23(29)17-5-2-3-6-18(17)24(26)30/h2-12,20H,13-14H2,1H3/t20-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 413.43 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 7960044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).