(3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H16N4O2 — CID 133137537

IUPAC(3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1ccn[nH]1)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H16N4O2/c21-15-13-10-19(16(22)14-6-7-17-18-14)8-11(13)9-20(15)12-4-2-1-3-5-12/h1-7,11,13H,8-10H2,(H,17,18)/t11-,13-/m1/s1
InChIKeyXZSCZQNHBKBMKX-DGCLKSJQSA-N
MW296.33 g/mol
LogP1.14
Rot. Bonds2

About (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 133137537) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID133137537
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1ccn[nH]1)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H16N4O2/c21-15-13-10-19(16(22)14-6-7-17-18-14)8-11(13)9-20(15)12-4-2-1-3-5-12/h1-7,11,13H,8-10H2,(H,17,18)/t11-,13-/m1/s1
InChIKeyXZSCZQNHBKBMKX-DGCLKSJQSA-N
XLogP1.14
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 133137537) is (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(c1ccn[nH]1)N1C[C@@H]2CN(c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is XZSCZQNHBKBMKX-DGCLKSJQSA-N. The full InChI is InChI=1S/C16H16N4O2/c21-15-13-10-19(16(22)14-6-7-17-18-14)8-11(13)9-20(15)12-4-2-1-3-5-12/h1-7,11,13H,8-10H2,(H,17,18)/t11-,13-/m1/s1.
What are the key properties of (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 296.33 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-phenyl-2-(1H-pyrazole-5-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 133137537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).