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

C12H18N4O — CID 66128842

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H]3CNC[C@H]32)n(C)n1
InChIInChI=1S/C12H18N4O/c1-8-5-10(15(2)14-8)12(17)16-4-3-9-6-13-7-11(9)16/h5,9,11,13H,3-4,6-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyGDNRCYCUZRFTMF-GXSJLCMTSA-N
MW234.30 g/mol
LogP0.16
Rot. Bonds1

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone (PubChem CID 66128842) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
PubChem CID66128842
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@H]3CNC[C@H]32)n(C)n1
InChIInChI=1S/C12H18N4O/c1-8-5-10(15(2)14-8)12(17)16-4-3-9-6-13-7-11(9)16/h5,9,11,13H,3-4,6-7H2,1-2H3/t9-,11+/m0/s1
InChIKeyGDNRCYCUZRFTMF-GXSJLCMTSA-N
XLogP0.16
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.16
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]-(2,5-dimethylpyrazol-3-yl)methanone with MolForge

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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]-(2,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of [(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) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-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]-(2,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CC[C@H]3CNC[C@H]32)n(C)n1.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is GDNRCYCUZRFTMF-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8-5-10(15(2)14-8)12(17)16-4-3-9-6-13-7-11(9)16/h5,9,11,13H,3-4,6-7H2,1-2H3/t9-,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]-(2,5-dimethylpyrazol-3-yl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 0.16, 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]-(2,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 66128842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).