2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone

C13H20N4O — CID 66211216

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CC3CNCC3C2)n(C)n1
InChIInChI=1S/C13H20N4O/c1-3-11-4-12(16(2)15-11)13(18)17-7-9-5-14-6-10(9)8-17/h4,9-10,14H,3,5-8H2,1-2H3
InChIKeyIVFHCRUFMIQLGQ-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.27
Rot. Bonds2

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone (PubChem CID 66211216) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone
PubChem CID66211216
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone
SMILESCCc1cc(C(=O)N2CC3CNCC3C2)n(C)n1
InChIInChI=1S/C13H20N4O/c1-3-11-4-12(16(2)15-11)13(18)17-7-9-5-14-6-10(9)8-17/h4,9-10,14H,3,5-8H2,1-2H3
InChIKeyIVFHCRUFMIQLGQ-UHFFFAOYSA-N
XLogP0.27
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone with MolForge

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Related Compounds

[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 79409981
(3-ethyl-1-methylpyrazol-5-yl)-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66211109
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 66120757
(3-ethyl-1-methylpyrazol-5-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 66120755
(3-ethyl-1-methylpyrazol-5-yl)-pyrrolidin-1-ylmethanone
CID 66120347
(3-bromopyrrolidin-1-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80677421
[4-(bromomethyl)piperidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 80678289
(3R)-1-(3-ethyl-1-methylpyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 81119737
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 114801021
(3-ethyl-1-methylpyrazol-5-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 66120759
N-(azetidin-3-yl)-3-ethyl-1-methyl-N-propylpyrazole-5-carboxamide
CID 66184379
2-[4-(3-ethyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 46957153

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone (CID 66211216) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone is CCc1cc(C(=O)N2CC3CNCC3C2)n(C)n1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone?
The InChIKey is IVFHCRUFMIQLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-11-4-12(16(2)15-11)13(18)17-7-9-5-14-6-10(9)8-17/h4,9-10,14H,3,5-8H2,1-2H3.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-ethyl-1-methylpyrazol-5-yl)methanone is sourced from PubChem (CID 66211216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).