ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

C25H24N4O5 — CID 38044668

IUPACethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(CN4C(=O)CCC4=O)cc3)cc2)c1C
InChIInChI=1S/C25H24N4O5/c1-3-34-25(33)21-14-26-29(16(21)2)20-10-6-18(7-11-20)24(32)27-19-8-4-17(5-9-19)15-28-22(30)12-13-23(28)31/h4-11,14H,3,12-13,15H2,1-2H3,(H,27,32)
InChIKeyRBHRJHHGQBCRHG-UHFFFAOYSA-N
MW460.49 g/mol
LogP3.26
Rot. Bonds7

About ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 38044668) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID38044668
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Nameethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(CN4C(=O)CCC4=O)cc3)cc2)c1C
InChIInChI=1S/C25H24N4O5/c1-3-34-25(33)21-14-26-29(16(21)2)20-10-6-18(7-11-20)24(32)27-19-8-4-17(5-9-19)15-28-22(30)12-13-23(28)31/h4-11,14H,3,12-13,15H2,1-2H3,(H,27,32)
InChIKeyRBHRJHHGQBCRHG-UHFFFAOYSA-N
XLogP3.26
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.26
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

ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117
ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55651692
ethyl 1-[4-[[4-(cyclopentylcarbamoyl)phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55894730
ethyl 5-amino-1-[4-[(4-ethoxycarbonylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363369
ethyl 5-methyl-1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 43072028
ethyl 1-[4-[(2-chlorophenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 31910537
1-(4-chlorophenyl)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 46579031
ethyl 1-[4-[(5-bromo-2-pyridinyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 52636921
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 5-methyl-1-[4-[(3-methyl-2-pyridinyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 43070258
ethyl 1-[4-[[4-(dimethylamino)phenyl]methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 43070287
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate (CID 38044668) is ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3ccc(CN4C(=O)CCC4=O)cc3)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is RBHRJHHGQBCRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-3-34-25(33)21-14-26-29(16(21)2)20-10-6-18(7-11-20)24(32)27-19-8-4-17(5-9-19)15-28-22(30)12-13-23(28)31/h4-11,14H,3,12-13,15H2,1-2H3,(H,27,32).
What are the key properties of ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 38044668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).