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

C13H20N4O — CID 43594784

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H20N4O/c1-8-12(9(2)16(3)15-8)13(18)17-5-4-10-6-14-7-11(10)17/h10-11,14H,4-7H2,1-3H3/t10-,11+/m0/s1
InChIKeyIRIFPULZJMYRJP-WDEREUQCSA-N
MW248.33 g/mol
LogP0.47
Rot. Bonds1

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (PubChem CID 43594784) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
PubChem CID43594784
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)c(C)c1C(=O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H20N4O/c1-8-12(9(2)16(3)15-8)13(18)17-5-4-10-6-14-7-11(10)17/h10-11,14H,4-7H2,1-3H3/t10-,11+/m0/s1
InChIKeyIRIFPULZJMYRJP-WDEREUQCSA-N
XLogP0.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 66128842
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 103120579
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,5-dimethyl-1H-pyrazol-4-yl)methanone
CID 102679145
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 102785588
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-3-yl)methanone
CID 104978989
[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129485457
3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl-(5-methyl-1-propylpyrazol-4-yl)methanone
CID 156604623
[(2R,3R)-2-methyl-3-morpholin-4-ylpyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 126816311
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,3,6-trimethylquinolin-4-yl)methanone;dihydrochloride
CID 154899877
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-pyrazin-2-one
CID 43594544
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 43594569
(4-pyrrolidin-2-ylpiperidin-1-yl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 63259075

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone (CID 43594784) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is Cc1nn(C)c(C)c1C(=O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
The InChIKey is IRIFPULZJMYRJP-WDEREUQCSA-N. The full InChI is InChI=1S/C13H20N4O/c1-8-12(9(2)16(3)15-8)13(18)17-5-4-10-6-14-7-11(10)17/h10-11,14H,4-7H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 43594784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).