5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide

C18H18BrN3O3 — CID 52978372

IUPAC5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CC(c2ccc(Br)cc2)NN1
InChIInChI=1S/C18H18BrN3O3/c19-12-3-1-11(2-4-12)14-10-15(22-21-14)18(23)20-13-5-6-16-17(9-13)25-8-7-24-16/h1-6,9,14-15,21-22H,7-8,10H2,(H,20,23)
InChIKeyHQBPNKNVQAAGTC-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.77
Rot. Bonds3

About 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide

5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide (PubChem CID 52978372) has the molecular formula C18H18BrN3O3 and a molecular weight of 404.26 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide
PubChem CID52978372
Molecular FormulaC18H18BrN3O3
Molecular Weight404.26 g/mol
Exact Mass403.05
IUPAC Name5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)C1CC(c2ccc(Br)cc2)NN1
InChIInChI=1S/C18H18BrN3O3/c19-12-3-1-11(2-4-12)14-10-15(22-21-14)18(23)20-13-5-6-16-17(9-13)25-8-7-24-16/h1-6,9,14-15,21-22H,7-8,10H2,(H,20,23)
InChIKeyHQBPNKNVQAAGTC-UHFFFAOYSA-N
XLogP2.77
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide
CID 75206732
cis-(1S,2R)-N-(4-bromophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 96564771
5-(4-bromophenyl)-N-(4-phenoxyphenyl)pyrazolidine-3-carboxamide
CID 75085719
N-(1,3-benzodioxol-5-yl)-5-naphthalen-1-ylpyrazolidine-3-carboxamide
CID 75605728
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 112521584
5-amino-N-(1,3-benzodioxol-5-yl)pyrazolidine-3-carboxamide
CID 77046165
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
N-(3,5-dimethylphenyl)-5-(4-methylphenyl)pyrazolidine-3-carboxamide
CID 75605659
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
CID 730787
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 24698635
N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidine-2-carboxamide
CID 24708049
5-(4-bromophenyl)-N-(5-chloro-2-methylphenyl)pyrazolidine-3-carboxamide
CID 75606260

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide (CID 52978372) is 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)C1CC(c2ccc(Br)cc2)NN1.
What is the InChIKey of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide?
The InChIKey is HQBPNKNVQAAGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O3/c19-12-3-1-11(2-4-12)14-10-15(22-21-14)18(23)20-13-5-6-16-17(9-13)25-8-7-24-16/h1-6,9,14-15,21-22H,7-8,10H2,(H,20,23).
What are the key properties of 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide?
5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide has a molecular weight of 404.26 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 52978372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).