N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide

C26H28N4O3 — CID 56558529

IUPACN-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)NCCCN2C(=O)CCC2=O)cc1
InChIInChI=1S/C26H28N4O3/c1-3-19-9-11-20(12-10-19)25-21(17-30(28-25)22-8-5-4-7-18(22)2)26(33)27-15-6-16-29-23(31)13-14-24(29)32/h4-5,7-12,17H,3,6,13-16H2,1-2H3,(H,27,33)
InChIKeyGTPDKTIOMMMBQF-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.68
Rot. Bonds8

About N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide

N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide (PubChem CID 56558529) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide
PubChem CID56558529
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC NameN-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide
SMILESCCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)NCCCN2C(=O)CCC2=O)cc1
InChIInChI=1S/C26H28N4O3/c1-3-19-9-11-20(12-10-19)25-21(17-30(28-25)22-8-5-4-7-18(22)2)26(33)27-15-6-16-29-23(31)13-14-24(29)32/h4-5,7-12,17H,3,6,13-16H2,1-2H3,(H,27,33)
InChIKeyGTPDKTIOMMMBQF-UHFFFAOYSA-N
XLogP3.68
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide (CID 56558529) is N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide is CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)NCCCN2C(=O)CCC2=O)cc1.
What is the InChIKey of N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide?
The InChIKey is GTPDKTIOMMMBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-19-9-11-20(12-10-19)25-21(17-30(28-25)22-8-5-4-7-18(22)2)26(33)27-15-6-16-29-23(31)13-14-24(29)32/h4-5,7-12,17H,3,6,13-16H2,1-2H3,(H,27,33).
What are the key properties of N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide?
N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 56558529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).