2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde

C13H18N2O2 — CID 178046533

IUPAC2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde
SMILESCC(C)(C)C(=O)c1nn2c(c1CC=O)CCC2
InChIInChI=1S/C13H18N2O2/c1-13(2,3)12(17)11-9(6-8-16)10-5-4-7-15(10)14-11/h8H,4-7H2,1-3H3
InChIKeyFIXCMLKJTMWQQO-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.80
Rot. Bonds3

About 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde

2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde (PubChem CID 178046533) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde
PubChem CID178046533
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde
SMILESCC(C)(C)C(=O)c1nn2c(c1CC=O)CCC2
InChIInChI=1S/C13H18N2O2/c1-13(2,3)12(17)11-9(6-8-16)10-5-4-7-15(10)14-11/h8H,4-7H2,1-3H3
InChIKeyFIXCMLKJTMWQQO-UHFFFAOYSA-N
XLogP1.80
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.80
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-methyl-1H,4H,5H,6H-cyclopenta(c)pyrazole-3-carbaldehyde
CID 28808656
2-methyl-2H,4H,5H,6H-cyclopenta(c)pyrazole-3-carbaldehyde
CID 83862943
3-[4,4-Bis(ethoxymethyl)cyclohexyl]-5,5-difluoro-4,6-dihydropyrrolo[1,2-b]pyrazole-2-carbaldehyde
CID 139451381
4-fluoro-1-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbaldehyde
CID 105433700
1-ethyl-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbaldehyde
CID 105439972
4-Fluoro-1,4-dimethyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde
CID 105439973
1-(4-fluoro-1-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)ethanone
CID 105439974
4,4-Difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde
CID 105441978
1-Ethyl-4-fluoro-4-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde
CID 105449891
1-(1-ethyl-4-fluoro-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)ethanone
CID 105449892
4-fluoro-1-propan-2-yl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbaldehyde
CID 105449893
1-Ethyl-4,4-difluoro-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde
CID 105452653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde?
The IUPAC name of 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde (CID 178046533) is 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde is CC(C)(C)C(=O)c1nn2c(c1CC=O)CCC2.
What is the InChIKey of 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde?
The InChIKey is FIXCMLKJTMWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-13(2,3)12(17)11-9(6-8-16)10-5-4-7-15(10)14-11/h8H,4-7H2,1-3H3.
What are the key properties of 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde?
2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde has a molecular weight of 234.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropanoyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]acetaldehyde is sourced from PubChem (CID 178046533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).