ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate

C24H22N4O5 — CID 39015339

IUPACethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3ccc(CN4C(=O)CCC4=O)cc3)c2)n1
InChIInChI=1S/C24H22N4O5/c1-2-33-24(32)20-12-13-28(26-20)19-5-3-4-18(14-19)25-23(31)17-8-6-16(7-9-17)15-27-21(29)10-11-22(27)30/h3-9,12-14H,2,10-11,15H2,1H3,(H,25,31)
InChIKeyAPTIWULFSDCLID-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.95
Rot. Bonds7

About ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate

ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate (PubChem CID 39015339) has the molecular formula C24H22N4O5 and a molecular weight of 446.46 g/mol. Its IUPAC name is ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
PubChem CID39015339
Molecular FormulaC24H22N4O5
Molecular Weight446.46 g/mol
Exact Mass446.16
IUPAC Nameethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1ccn(-c2cccc(NC(=O)c3ccc(CN4C(=O)CCC4=O)cc3)c2)n1
InChIInChI=1S/C24H22N4O5/c1-2-33-24(32)20-12-13-28(26-20)19-5-3-4-18(14-19)25-23(31)17-8-6-16(7-9-17)15-27-21(29)10-11-22(27)30/h3-9,12-14H,2,10-11,15H2,1H3,(H,25,31)
InChIKeyAPTIWULFSDCLID-UHFFFAOYSA-N
XLogP2.95
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 1-[3-[[2-[benzoyl(methyl)amino]acetyl]amino]phenyl]pyrazole-3-carboxylate
CID 55688446
ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38044668
ethyl 1-[3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
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N-[3-[(dimethylamino)methyl]phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 86931987

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate (CID 39015339) is ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1ccn(-c2cccc(NC(=O)c3ccc(CN4C(=O)CCC4=O)cc3)c2)n1.
What is the InChIKey of ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is APTIWULFSDCLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5/c1-2-33-24(32)20-12-13-28(26-20)19-5-3-4-18(14-19)25-23(31)17-8-6-16(7-9-17)15-27-21(29)10-11-22(27)30/h3-9,12-14H,2,10-11,15H2,1H3,(H,25,31).
What are the key properties of ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 446.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 39015339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).