methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate

C11H13BrN2O2 — CID 75117972

IUPACmethyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
SMILESCOC(=O)C1NNC(c2ccccc2)C1Br
InChIInChI=1S/C11H13BrN2O2/c1-16-11(15)10-8(12)9(13-14-10)7-5-3-2-4-6-7/h2-6,8-10,13-14H,1H3
InChIKeyAYSBBKOEPAUTSQ-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.14
Rot. Bonds2

About methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate

methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate (PubChem CID 75117972) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
PubChem CID75117972
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Namemethyl 4-bromo-5-phenylpyrazolidine-3-carboxylate
SMILESCOC(=O)C1NNC(c2ccccc2)C1Br
InChIInChI=1S/C11H13BrN2O2/c1-16-11(15)10-8(12)9(13-14-10)7-5-3-2-4-6-7/h2-6,8-10,13-14H,1H3
InChIKeyAYSBBKOEPAUTSQ-UHFFFAOYSA-N
XLogP1.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate (CID 75117972) is methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate is COC(=O)C1NNC(c2ccccc2)C1Br.
What is the InChIKey of methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate?
The InChIKey is AYSBBKOEPAUTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c1-16-11(15)10-8(12)9(13-14-10)7-5-3-2-4-6-7/h2-6,8-10,13-14H,1H3.
What are the key properties of methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate?
methyl 4-bromo-5-phenylpyrazolidine-3-carboxylate has a molecular weight of 285.14 g/mol, XLogP of 1.14, 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-phenylpyrazolidine-3-carboxylate is sourced from PubChem (CID 75117972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).