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

C17H20N4O — CID 74230503

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1-c1ccccc1
InChIInChI=1S/C17H20N4O/c1-20-16(12-5-3-2-4-6-12)7-15(19-20)17(22)21-10-13-8-18-9-14(13)11-21/h2-7,13-14,18H,8-11H2,1H3/t13-,14+
InChIKeyGURHTKBGDMAUIY-OKILXGFUSA-N
MW296.37 g/mol
LogP1.38
Rot. Bonds2

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone (PubChem CID 74230503) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
PubChem CID74230503
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1-c1ccccc1
InChIInChI=1S/C17H20N4O/c1-20-16(12-5-3-2-4-6-12)7-15(19-20)17(22)21-10-13-8-18-9-14(13)11-21/h2-7,13-14,18H,8-11H2,1H3/t13-,14+
InChIKeyGURHTKBGDMAUIY-OKILXGFUSA-N
XLogP1.38
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone (CID 74230503) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone is Cn1nc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1-c1ccccc1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone?
The InChIKey is GURHTKBGDMAUIY-OKILXGFUSA-N. The full InChI is InChI=1S/C17H20N4O/c1-20-16(12-5-3-2-4-6-12)7-15(19-20)17(22)21-10-13-8-18-9-14(13)11-21/h2-7,13-14,18H,8-11H2,1H3/t13-,14+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone has a molecular weight of 296.37 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-5-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 74230503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).