1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide

C23H25N3O5 — CID 47024185

IUPAC1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C23H25N3O5/c1-23(2,3)16-6-4-14(5-7-16)21(28)24-25-22(29)15-10-20(27)26(12-15)17-8-9-18-19(11-17)31-13-30-18/h4-9,11,15H,10,12-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyPZVQWGAKXNSVMB-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.53
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide

1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 47024185) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID47024185
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C23H25N3O5/c1-23(2,3)16-6-4-14(5-7-16)21(28)24-25-22(29)15-10-20(27)26(12-15)17-8-9-18-19(11-17)31-13-30-18/h4-9,11,15H,10,12-13H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyPZVQWGAKXNSVMB-UHFFFAOYSA-N
XLogP2.53
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55581456
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9399863
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51935339
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55864405
(3S)-1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,4-trimethylpentan-2-yl)pyrrolidine-3-carboxamide
CID 95353115
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]pyridine-3-carbohydrazide
CID 43002273
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9405761
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-[3,5-bis(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108791335
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 47024223
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide (CID 47024185) is 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is PZVQWGAKXNSVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)16-6-4-14(5-7-16)21(28)24-25-22(29)15-10-20(27)26(12-15)17-8-9-18-19(11-17)31-13-30-18/h4-9,11,15H,10,12-13H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide?
1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 423.47 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 47024185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).