4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide

C24H23BrN4O3 — CID 99640876

IUPAC4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide
SMILESCc1cccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)c3nn(C)cc3Br)C2=O)c1
InChIInChI=1S/C24H23BrN4O3/c1-16-7-6-10-18(13-16)29-21(30)14-20(23(29)31)28(12-11-17-8-4-3-5-9-17)24(32)22-19(25)15-27(2)26-22/h3-10,13,15,20H,11-12,14H2,1-2H3/t20-/m0/s1
InChIKeyGXHXJYUXLVJQTG-FQEVSTJZSA-N
MW495.38 g/mol
LogP3.51
Rot. Bonds6

About 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide

4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide (PubChem CID 99640876) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide
PubChem CID99640876
Molecular FormulaC24H23BrN4O3
Molecular Weight495.38 g/mol
Exact Mass494.10
IUPAC Name4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide
SMILESCc1cccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)c3nn(C)cc3Br)C2=O)c1
InChIInChI=1S/C24H23BrN4O3/c1-16-7-6-10-18(13-16)29-21(30)14-20(23(29)31)28(12-11-17-8-4-3-5-9-17)24(32)22-19(25)15-27(2)26-22/h3-10,13,15,20H,11-12,14H2,1-2H3/t20-/m0/s1
InChIKeyGXHXJYUXLVJQTG-FQEVSTJZSA-N
XLogP3.51
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide (CID 99640876) is 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide is Cc1cccc(N2C(=O)C[C@H](N(CCc3ccccc3)C(=O)c3nn(C)cc3Br)C2=O)c1.
What is the InChIKey of 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide?
The InChIKey is GXHXJYUXLVJQTG-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23BrN4O3/c1-16-7-6-10-18(13-16)29-21(30)14-20(23(29)31)28(12-11-17-8-4-3-5-9-17)24(32)22-19(25)15-27(2)26-22/h3-10,13,15,20H,11-12,14H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide?
4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide has a molecular weight of 495.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[(3S)-1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 99640876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).