N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide

C20H16Cl2N4O4 — CID 3639291

IUPACN'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
SMILESCC=CC(=O)N(NC(=O)c1cccnc1)C1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C20H16Cl2N4O4/c1-2-4-17(27)26(24-19(29)12-5-3-6-23-11-12)16-10-18(28)25(20(16)30)15-8-13(21)7-14(22)9-15/h2-9,11,16H,10H2,1H3,(H,24,29)
InChIKeyBOWMETHOIXCUDU-UHFFFAOYSA-N
MW447.28 g/mol
LogP2.77
Rot. Bonds4

About N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide

N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide (PubChem CID 3639291) has the molecular formula C20H16Cl2N4O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
PubChem CID3639291
Molecular FormulaC20H16Cl2N4O4
Molecular Weight447.28 g/mol
Exact Mass446.05
IUPAC NameN'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
SMILESCC=CC(=O)N(NC(=O)c1cccnc1)C1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C20H16Cl2N4O4/c1-2-4-17(27)26(24-19(29)12-5-3-6-23-11-12)16-10-18(28)25(20(16)30)15-8-13(21)7-14(22)9-15/h2-9,11,16H,10H2,1H3,(H,24,29)
InChIKeyBOWMETHOIXCUDU-UHFFFAOYSA-N
XLogP2.77
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-N'-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 4242541
N'-[(3R)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylpropanoyl)pyridine-3-carbohydrazide
CID 2029416
N'-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylpropanoyl)pyridine-3-carbohydrazide
CID 3465953
N'-[(3R)-2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N'-propanoylpyridine-3-carbohydrazide
CID 2026677
N'-benzoyl-N-[1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 5115038
N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-propanoylpyridine-3-carbohydrazide
CID 2002874
N'-but-2-enoyl-N'-[1-(3-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide
CID 3396312
N'-but-2-enoyl-N'-[2,5-dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 4281790
2-bromo-N'-but-2-enoyl-N'-[1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 5157641
N'-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenoxyacetyl)pyridine-4-carbohydrazide
CID 5115041
N'-benzoyl-N'-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3255352
N'-acetyl-N'-[1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 3631876

Frequently Asked Questions

What is the IUPAC name of N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide?
The IUPAC name of N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide (CID 3639291) is N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide?
The canonical SMILES for N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide is CC=CC(=O)N(NC(=O)c1cccnc1)C1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O.
What is the InChIKey of N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide?
The InChIKey is BOWMETHOIXCUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4/c1-2-4-17(27)26(24-19(29)12-5-3-6-23-11-12)16-10-18(28)25(20(16)30)15-8-13(21)7-14(22)9-15/h2-9,11,16H,10H2,1H3,(H,24,29).
What are the key properties of N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide?
N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide has a molecular weight of 447.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-but-2-enoyl-N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide is sourced from PubChem (CID 3639291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).