1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione

C26H29N3O4 — CID 44724758

IUPAC1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)CC(c3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-3-4-5-9-16-33-21-14-12-19(13-15-21)28-23(30)17-22(25(28)31)24-18(2)27-29(26(24)32)20-10-7-6-8-11-20/h6-8,10-15,22,27H,3-5,9,16-17H2,1-2H3
InChIKeyNATSXGJZPOFHHJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.48
Rot. Bonds9

About 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione

1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione (PubChem CID 44724758) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione
PubChem CID44724758
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione
SMILESCCCCCCOc1ccc(N2C(=O)CC(c3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-3-4-5-9-16-33-21-14-12-19(13-15-21)28-23(30)17-22(25(28)31)24-18(2)27-29(26(24)32)20-10-7-6-8-11-20/h6-8,10-15,22,27H,3-5,9,16-17H2,1-2H3
InChIKeyNATSXGJZPOFHHJ-UHFFFAOYSA-N
XLogP4.48
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

3-[2-(1H-benzimidazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-phenylpyrrolidine-2,5-dione
CID 17121690
5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(4-pentoxyphenyl)methyl]-2-phenyl-1H-pyrazol-3-one
CID 4222779
benzyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-methylazanium
CID 7329798
(3R)-3-[2-(1,3-benzoxazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98051555
3-(N-hydroxyanilino)-1-(4-pentoxyphenyl)pyrrolidine-2,5-dione
CID 662103
(3R)-3-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 51524222
1-(4-butoxyphenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869051
(3R)-3-(4-ethylpiperazine-1,4-diium-1-yl)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 7377861
4-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carbaldehyde
CID 7107902
(3R)-1-(4-hexoxyphenyl)-3-(4-methoxypiperidin-1-ium-1-yl)pyrrolidine-2,5-dione
CID 7335658
(15R,19S)-17-(4-pentoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 162806072
(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 98117431

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione (CID 44724758) is 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione is CCCCCCOc1ccc(N2C(=O)CC(c3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione?
The InChIKey is NATSXGJZPOFHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-4-5-9-16-33-21-14-12-19(13-15-21)28-23(30)17-22(25(28)31)24-18(2)27-29(26(24)32)20-10-7-6-8-11-20/h6-8,10-15,22,27H,3-5,9,16-17H2,1-2H3.
What are the key properties of 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione?
1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione has a molecular weight of 447.54 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 44724758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).