4-bromo-5-phenylpyrazolidine-3-carboxylic acid

C10H11BrN2O2 — CID 75117975

IUPAC4-bromo-5-phenylpyrazolidine-3-carboxylic acid
SMILESO=C(O)C1NNC(c2ccccc2)C1Br
InChIInChI=1S/C10H11BrN2O2/c11-7-8(6-4-2-1-3-5-6)12-13-9(7)10(14)15/h1-5,7-9,12-13H,(H,14,15)
InChIKeyKHEWMNVTGSCBEH-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.05
Rot. Bonds2

About 4-bromo-5-phenylpyrazolidine-3-carboxylic acid

4-bromo-5-phenylpyrazolidine-3-carboxylic acid (PubChem CID 75117975) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is 4-bromo-5-phenylpyrazolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-phenylpyrazolidine-3-carboxylic acid
PubChem CID75117975
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Name4-bromo-5-phenylpyrazolidine-3-carboxylic acid
SMILESO=C(O)C1NNC(c2ccccc2)C1Br
InChIInChI=1S/C10H11BrN2O2/c11-7-8(6-4-2-1-3-5-6)12-13-9(7)10(14)15/h1-5,7-9,12-13H,(H,14,15)
InChIKeyKHEWMNVTGSCBEH-UHFFFAOYSA-N
XLogP1.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
4-bromo-N-ethoxy-5-phenylpyrazolidine-3-carboxamide
CID 52991274
4-bromo-3-phenyl-5-(trifluoromethyl)pyrazolidine
CID 71651308
methyl 4-bromo-5-(3-chlorophenyl)pyrazolidine-3-carboxylate
CID 75117974
(2R,3S)-3-phenylaziridine-2-carboxamide
CID 23727454
3,6-diphenyl-1,2,3,3a,4,5,6,6a-octahydropyrazolo[4,3-c]pyrazole
CID 45036955
3,5-diphenylpyrazolidine-4-carbaldehyde
CID 73196349
3-oxido-5-phenyltriazolidine-4-carboxylic acid
CID 86228568
(2S,3S,4R,5S)-4-nitro-3,5-diphenylpyrrolidine-2-carboxylic acid
CID 132564270
6-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxylic acid
CID 75107957
N-(2-bromophenyl)-5-phenyltriazolidine-4-carboxamide
CID 133110112
4-methyl-5-phenyl-N-(tetrazolidin-5-ylmethyl)pyrazolidine-3-carboxamide
CID 134127943

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-phenylpyrazolidine-3-carboxylic acid?
The IUPAC name of 4-bromo-5-phenylpyrazolidine-3-carboxylic acid (CID 75117975) is 4-bromo-5-phenylpyrazolidine-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-phenylpyrazolidine-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-phenylpyrazolidine-3-carboxylic acid is O=C(O)C1NNC(c2ccccc2)C1Br.
What is the InChIKey of 4-bromo-5-phenylpyrazolidine-3-carboxylic acid?
The InChIKey is KHEWMNVTGSCBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c11-7-8(6-4-2-1-3-5-6)12-13-9(7)10(14)15/h1-5,7-9,12-13H,(H,14,15).
What are the key properties of 4-bromo-5-phenylpyrazolidine-3-carboxylic acid?
4-bromo-5-phenylpyrazolidine-3-carboxylic acid has a molecular weight of 271.11 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-phenylpyrazolidine-3-carboxylic acid is sourced from PubChem (CID 75117975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).