1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide

C17H16BrN3O4 — CID 42952579

IUPAC1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCc1cc(N2CC(C(=O)NNC(=O)c3ccco3)CC2=O)ccc1Br
InChIInChI=1S/C17H16BrN3O4/c1-10-7-12(4-5-13(10)18)21-9-11(8-15(21)22)16(23)19-20-17(24)14-3-2-6-25-14/h2-7,11H,8-9H2,1H3,(H,19,23)(H,20,24)
InChIKeyDDSZUEZCQLNWIG-UHFFFAOYSA-N
MW406.24 g/mol
LogP2.16
Rot. Bonds3

About 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide

1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 42952579) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID42952579
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC Name1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESCc1cc(N2CC(C(=O)NNC(=O)c3ccco3)CC2=O)ccc1Br
InChIInChI=1S/C17H16BrN3O4/c1-10-7-12(4-5-13(10)18)21-9-11(8-15(21)22)16(23)19-20-17(24)14-3-2-6-25-14/h2-7,11H,8-9H2,1H3,(H,19,23)(H,20,24)
InChIKeyDDSZUEZCQLNWIG-UHFFFAOYSA-N
XLogP2.16
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
CID 46581535
(3S)-1-(4-ethoxyphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 26856151
N-benzyl-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55579173
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
1-(4-bromophenyl)-N-[2-(furan-2-carbonylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42943340
1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55673120
1-(4-bromo-3-methylphenyl)-N-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578133
(3S)-1-(4-bromo-3-methylphenyl)-N-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 25348649
1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119388409
methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
CID 52818112

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide (CID 42952579) is 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide is Cc1cc(N2CC(C(=O)NNC(=O)c3ccco3)CC2=O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is DDSZUEZCQLNWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-10-7-12(4-5-13(10)18)21-9-11(8-15(21)22)16(23)19-20-17(24)14-3-2-6-25-14/h2-7,11H,8-9H2,1H3,(H,19,23)(H,20,24).
What are the key properties of 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide?
1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 406.24 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N'-(furan-2-carbonyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 42952579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).