N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C21H17BrN4O3 — CID 55776817

IUPACN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESO=C(Nc1ccnn1Cc1cccc(Br)c1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H17BrN4O3/c22-16-5-1-3-14(11-16)13-25-18(9-10-23-25)24-21(29)15-4-2-6-17(12-15)26-19(27)7-8-20(26)28/h1-6,9-12H,7-8,13H2,(H,24,29)
InChIKeyAEDGBAURENHNDS-UHFFFAOYSA-N
MW453.30 g/mol
LogP3.60
Rot. Bonds5

About N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 55776817) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID55776817
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESO=C(Nc1ccnn1Cc1cccc(Br)c1)c1cccc(N2C(=O)CCC2=O)c1
InChIInChI=1S/C21H17BrN4O3/c22-16-5-1-3-14(11-16)13-25-18(9-10-23-25)24-21(29)15-4-2-6-17(12-15)26-19(27)7-8-20(26)28/h1-6,9-12H,7-8,13H2,(H,24,29)
InChIKeyAEDGBAURENHNDS-UHFFFAOYSA-N
XLogP3.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 55776650
N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 55434210
3-chloro-N-[2-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 17464648
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-[methoxy(methyl)sulfamoyl]benzamide
CID 55776753
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-3-chlorobenzamide
CID 7504732
3-bromo-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 8911637
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-methylfuran-2-carboxamide
CID 47047247
(3-bromophenyl)methyl 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307116
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55776746
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 55776523
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-methyl-3-(methylamino)propanamide
CID 119732827
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 16821894

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 55776817) is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is O=C(Nc1ccnn1Cc1cccc(Br)c1)c1cccc(N2C(=O)CCC2=O)c1.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is AEDGBAURENHNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c22-16-5-1-3-14(11-16)13-25-18(9-10-23-25)24-21(29)15-4-2-6-17(12-15)26-19(27)7-8-20(26)28/h1-6,9-12H,7-8,13H2,(H,24,29).
What are the key properties of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 453.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 55776817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).