4-bromo-5-methylpyrazolidine-3-carboxamide

C5H10BrN3O — CID 170905595

IUPAC4-bromo-5-methylpyrazolidine-3-carboxamide
SMILESCC1NNC(C(N)=O)C1Br
InChIInChI=1S/C5H10BrN3O/c1-2-3(6)4(5(7)10)9-8-2/h2-4,8-9H,1H3,(H2,7,10)
InChIKeyYHARQLLIUVQRER-UHFFFAOYSA-N
MW208.06 g/mol
LogP-0.90
Rot. Bonds1

About 4-bromo-5-methylpyrazolidine-3-carboxamide

4-bromo-5-methylpyrazolidine-3-carboxamide (PubChem CID 170905595) has the molecular formula C5H10BrN3O and a molecular weight of 208.06 g/mol. Its IUPAC name is 4-bromo-5-methylpyrazolidine-3-carboxamide.

Molecular Properties

Compound Name4-bromo-5-methylpyrazolidine-3-carboxamide
PubChem CID170905595
Molecular FormulaC5H10BrN3O
Molecular Weight208.06 g/mol
Exact Mass207.00
IUPAC Name4-bromo-5-methylpyrazolidine-3-carboxamide
SMILESCC1NNC(C(N)=O)C1Br
InChIInChI=1S/C5H10BrN3O/c1-2-3(6)4(5(7)10)9-8-2/h2-4,8-9H,1H3,(H2,7,10)
InChIKeyYHARQLLIUVQRER-UHFFFAOYSA-N
XLogP-0.90
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.06
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-bromo-5-methylpyrazolidine-3-carboxamide?
The IUPAC name of 4-bromo-5-methylpyrazolidine-3-carboxamide (CID 170905595) is 4-bromo-5-methylpyrazolidine-3-carboxamide.
What is the SMILES notation for 4-bromo-5-methylpyrazolidine-3-carboxamide?
The canonical SMILES for 4-bromo-5-methylpyrazolidine-3-carboxamide is CC1NNC(C(N)=O)C1Br.
What is the InChIKey of 4-bromo-5-methylpyrazolidine-3-carboxamide?
The InChIKey is YHARQLLIUVQRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BrN3O/c1-2-3(6)4(5(7)10)9-8-2/h2-4,8-9H,1H3,(H2,7,10).
What are the key properties of 4-bromo-5-methylpyrazolidine-3-carboxamide?
4-bromo-5-methylpyrazolidine-3-carboxamide has a molecular weight of 208.06 g/mol, XLogP of -0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methylpyrazolidine-3-carboxamide is sourced from PubChem (CID 170905595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).