2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one

C11H11BrN2O — CID 118731584

IUPAC2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one
SMILESC=C1CN(C)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C11H11BrN2O/c1-8-7-13(2)14(11(8)15)10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3
InChIKeyIXYVMVYDTWKUBE-UHFFFAOYSA-N
MW267.13 g/mol
LogP2.20
Rot. Bonds1

About 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one

2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one (PubChem CID 118731584) has the molecular formula C11H11BrN2O and a molecular weight of 267.13 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one
PubChem CID118731584
Molecular FormulaC11H11BrN2O
Molecular Weight267.13 g/mol
Exact Mass266.01
IUPAC Name2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one
SMILESC=C1CN(C)N(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C11H11BrN2O/c1-8-7-13(2)14(11(8)15)10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3
InChIKeyIXYVMVYDTWKUBE-UHFFFAOYSA-N
XLogP2.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.13
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Bromophenyl)pyrrolidin-2-one
CID 736110
1-(4-bromophenyl)-4-methyl-1H-pyrazol-3-ol
CID 687960
N-(4-bromophenyl)-3-pyrrolidin-1-ylpropanamide;hydrochloride
CID 9549367
1-(4-Bromophenyl)-4-(1-methylpropylidene)-3,5-pyrazolidinedione
CID 686135
N-(4-bromophenyl)-3-pyrrolidin-1-ylpropanamide
CID 739898
1,5-Dimethyl-4-methylidene-2-phenylpyrazolidin-3-one
CID 72947438
5-Ethyl-1-methyl-4-methylidene-2-phenylpyrazolidin-3-one
CID 102361649
1-Methyl-4-methylidene-2-phenylpyrazolidin-3-one
CID 102361651
1-(2-Bromophenyl)pyrazolidin-3-one
CID 767599
1-(4-Bromophenyl)pyrazolidin-3-one
CID 6425720
2-(4-Bromophenyl)pyrazolidin-3-one
CID 72735720
1-(4-Bromophenyl)-4-methylpyrazolidin-3-one
CID 4092041

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one?
The IUPAC name of 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one (CID 118731584) is 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one?
The canonical SMILES for 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one is C=C1CN(C)N(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one?
The InChIKey is IXYVMVYDTWKUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O/c1-8-7-13(2)14(11(8)15)10-5-3-9(12)4-6-10/h3-6H,1,7H2,2H3.
What are the key properties of 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one?
2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one has a molecular weight of 267.13 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-methyl-4-methylidenepyrazolidin-3-one is sourced from PubChem (CID 118731584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).