4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione

C35H32N4O4 — CID 162801430

IUPAC4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESCC(C)CC(C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C35H32N4O4/c1-24(2)23-29(30-32(40)36(25-15-7-3-8-16-25)37(33(30)41)26-17-9-4-10-18-26)31-34(42)38(27-19-11-5-12-20-27)39(35(31)43)28-21-13-6-14-22-28/h3-22,24,29-31H,23H2,1-2H3
InChIKeyKOERTMXUHDOMQP-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.87
Rot. Bonds8

About 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione

4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione (PubChem CID 162801430) has the molecular formula C35H32N4O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione
PubChem CID162801430
Molecular FormulaC35H32N4O4
Molecular Weight572.67 g/mol
Exact Mass572.24
IUPAC Name4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione
SMILESCC(C)CC(C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIInChI=1S/C35H32N4O4/c1-24(2)23-29(30-32(40)36(25-15-7-3-8-16-25)37(33(30)41)26-17-9-4-10-18-26)31-34(42)38(27-19-11-5-12-20-27)39(35(31)43)28-21-13-6-14-22-28/h3-22,24,29-31H,23H2,1-2H3
InChIKeyKOERTMXUHDOMQP-UHFFFAOYSA-N
XLogP5.87
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,2-diphenyl-4-propan-2-ylpyrazolidine-3,5-dione
CID 602962
4-(1-methylsulfanylethyl)-1,2-diphenylpyrazolidine-3,5-dione
CID 21139704
CID 24844231
CID 24844231
2-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-4-oxopentanoic acid
CID 23456900
4-[(3R)-3-hydroxybutyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 98080857
4-amino-1,2-diphenylpyrazolidine-3,5-dione
CID 162789664
1-methyl-4-methylidene-2-phenyl-5-propan-2-ylpyrazolidin-3-one
CID 102361650
4-(2-aminoethyl)-1,2-diphenylpyrazolidine-3,5-dione
CID 71334224
4-[(2-methylcyclopropyl)methyl]-1,2-diphenylpyrazolidine-3,5-dione
CID 12704414
4-butanoyl-1,2-diphenylpyrazolidine-3,5-dione
CID 69247238
4-methyl-1,2-diphenyldiazinane-3,6-dione
CID 117066425
2-(1,3-dioxoisoindol-2-yl)oxy-4-methylpentanoic acid
CID 85158774

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione (CID 162801430) is 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione is CC(C)CC(C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O.
What is the InChIKey of 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione?
The InChIKey is KOERTMXUHDOMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4/c1-24(2)23-29(30-32(40)36(25-15-7-3-8-16-25)37(33(30)41)26-17-9-4-10-18-26)31-34(42)38(27-19-11-5-12-20-27)39(35(31)43)28-21-13-6-14-22-28/h3-22,24,29-31H,23H2,1-2H3.
What are the key properties of 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione?
4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione has a molecular weight of 572.67 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)-3-methylbutyl]-1,2-diphenylpyrazolidine-3,5-dione is sourced from PubChem (CID 162801430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).