methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate

C11H12BrClN2O2 — CID 75117974

IUPACmethyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate
SMILESCOC(=O)C1NNC(c2cccc(Cl)c2)C1Br
InChIInChI=1S/C11H12BrClN2O2/c1-17-11(16)10-8(12)9(14-15-10)6-3-2-4-7(13)5-6/h2-5,8-10,14-15H,1H3
InChIKeyMXFJLDRSNZGKKZ-UHFFFAOYSA-N
MW319.59 g/mol
LogP1.79
Rot. Bonds2

About methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate

methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate (PubChem CID 75117974) has the molecular formula C11H12BrClN2O2 and a molecular weight of 319.59 g/mol. Its IUPAC name is methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate
PubChem CID75117974
Molecular FormulaC11H12BrClN2O2
Molecular Weight319.59 g/mol
Exact Mass317.98
IUPAC Namemethyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate
SMILESCOC(=O)C1NNC(c2cccc(Cl)c2)C1Br
InChIInChI=1S/C11H12BrClN2O2/c1-17-11(16)10-8(12)9(14-15-10)6-3-2-4-7(13)5-6/h2-5,8-10,14-15H,1H3
InChIKeyMXFJLDRSNZGKKZ-UHFFFAOYSA-N
XLogP1.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.59
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
CID 75117972
methyl 5-(3-chlorophenyl)-6-methyl-1,1-dioxo-1,4-thiazinane-3-carboxylate
CID 65171145
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
CID 67256593
4-bromo-5-phenylpyrazolidine-3-carboxylic acid
CID 75117975
methyl (2S,3R,4S,5R)-3-(3-chlorophenyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 102053252
methyl 6-(3-chlorophenyl)-2-oxopiperidine-3-carboxylate
CID 167994890
ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452952
4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide
CID 52991274
methyl 4-amino-5-(4-bromophenyl)pyrazolidine-3-carboxylate
CID 134087191
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
trimethyl (2S,3S,4S,5R)-5-(4-chlorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 102044379
methyl 4-(3-chlorophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 18171052

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate (CID 75117974) is methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate is COC(=O)C1NNC(c2cccc(Cl)c2)C1Br.
What is the InChIKey of methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate?
The InChIKey is MXFJLDRSNZGKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O2/c1-17-11(16)10-8(12)9(14-15-10)6-3-2-4-7(13)5-6/h2-5,8-10,14-15H,1H3.
What are the key properties of methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate?
methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate has a molecular weight of 319.59 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate is sourced from PubChem (CID 75117974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).