6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

C15H18BrN3O4 — CID 156501365

IUPAC6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCC(=O)CC(=O)c1nn(C2CC3(C2)CN(C(=O)O)C3)c(C)c1Br
InChIInChI=1S/C15H18BrN3O4/c1-8(20)3-11(21)13-12(16)9(2)19(17-13)10-4-15(5-10)6-18(7-15)14(22)23/h10H,3-7H2,1-2H3,(H,22,23)
InChIKeyZVDFTCHTZLROBT-UHFFFAOYSA-N
MW384.23 g/mol
LogP2.43
Rot. Bonds4

About 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid

6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (PubChem CID 156501365) has the molecular formula C15H18BrN3O4 and a molecular weight of 384.23 g/mol. Its IUPAC name is 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
PubChem CID156501365
Molecular FormulaC15H18BrN3O4
Molecular Weight384.23 g/mol
Exact Mass383.05
IUPAC Name6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
SMILESCC(=O)CC(=O)c1nn(C2CC3(C2)CN(C(=O)O)C3)c(C)c1Br
InChIInChI=1S/C15H18BrN3O4/c1-8(20)3-11(21)13-12(16)9(2)19(17-13)10-4-15(5-10)6-18(7-15)14(22)23/h10H,3-7H2,1-2H3,(H,22,23)
InChIKeyZVDFTCHTZLROBT-UHFFFAOYSA-N
XLogP2.43
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid (CID 156501365) is 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is CC(=O)CC(=O)c1nn(C2CC3(C2)CN(C(=O)O)C3)c(C)c1Br.
What is the InChIKey of 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is ZVDFTCHTZLROBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O4/c1-8(20)3-11(21)13-12(16)9(2)19(17-13)10-4-15(5-10)6-18(7-15)14(22)23/h10H,3-7H2,1-2H3,(H,22,23).
What are the key properties of 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid?
6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 384.23 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 156501365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).