6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde

C13H16BrN3O2 — CID 156512514

IUPAC6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESCC(=O)c1nn(C2CC3(C2)CN(C=O)C3)c(C)c1Br
InChIInChI=1S/C13H16BrN3O2/c1-8-11(14)12(9(2)19)15-17(8)10-3-13(4-10)5-16(6-13)7-18/h7,10H,3-6H2,1-2H3
InChIKeySNRFLFHGPRTDBD-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.95
Rot. Bonds3

About 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde

6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde (PubChem CID 156512514) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde.

Molecular Properties

Compound Name6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde
PubChem CID156512514
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde
SMILESCC(=O)c1nn(C2CC3(C2)CN(C=O)C3)c(C)c1Br
InChIInChI=1S/C13H16BrN3O2/c1-8-11(14)12(9(2)19)15-17(8)10-3-13(4-10)5-16(6-13)7-18/h7,10H,3-6H2,1-2H3
InChIKeySNRFLFHGPRTDBD-UHFFFAOYSA-N
XLogP1.95
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-fluoroazetidin-1-yl)propan-1-one
CID 155123494
1-(4-Bromo-5-ethyl-1-methylpyrazol-3-yl)-3-(3-methylazetidin-1-yl)propan-1-one
CID 142591773
6-(3-Acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 156501334
6-[4-Bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 156501365
Tert-butyl 4-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)piperidine-1-carboxylate
CID 156512515
Tert-butyl 6-[4-bromo-5-methyl-3-(3-oxobutanoyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512520
tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate;2-methylpropan-2-ol
CID 156792295
tert-butyl 6-[4-bromo-3-[(E)-3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792296
6-(3-Acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde;ethane;methane;2-methoxy-2-methylpropane
CID 156792335
Tert-butyl 6-[4-bromo-3-[3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900389
Tert-butyl 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 164900422
6-[4-Bromo-3-[3-(dimethylamino)but-2-enoyl]-5-methylpyrazol-1-yl]-3-tert-butyl-2-azaspiro[3.3]heptane-2-carboxylic acid
CID 169740179

Frequently Asked Questions

What is the IUPAC name of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde?
The IUPAC name of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde (CID 156512514) is 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde.
What is the SMILES notation for 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde?
The canonical SMILES for 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde is CC(=O)c1nn(C2CC3(C2)CN(C=O)C3)c(C)c1Br.
What is the InChIKey of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde?
The InChIKey is SNRFLFHGPRTDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8-11(14)12(9(2)19)15-17(8)10-3-13(4-10)5-16(6-13)7-18/h7,10H,3-6H2,1-2H3.
What are the key properties of 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde?
6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde has a molecular weight of 326.19 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetyl-4-bromo-5-methylpyrazol-1-yl)-2-azaspiro[3.3]heptane-2-carbaldehyde is sourced from PubChem (CID 156512514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).