(4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane

C44H54N8O3 — CID 159455747

About (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane

(4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane (PubChem CID 159455747) has the molecular formula C44H54N8O3 and a molecular weight of 744.98 g/mol. Its IUPAC name is (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane.

Molecular Properties

• Compound Name: (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane
• PubChem CID: 159455747
• Molecular Formula: C44H54N8O3
• Molecular Weight: 744.98 g/mol
• Exact Mass: 744.44
• IUPAC Name: (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane
• SMILES: C[C@@H]1c2occc2C[C@]2(C)c3nn(C)cc3C[C@@H]12.[3H]C.[C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/C15H18N2O.C14H17N3O.C14H15N3O.CH4/c1-9-12-6-11-8-17(3)16-14(11)15(12,2)7-10-4-5-18-13(9)10;2*1-8-10-5-9-7-17(4)16-13(9)14(10,2)6-11(15-3)12(8)18;/h4-5,8-9,12H,6-7H2,1-3H3;7-8,10,18H,5-6H2,1-2,4H3;6-8,10H,5H2,1-2,4H3;1H4/t9-,12-,15-;2*8-,10-,14-;/m000./s1/i;;;1T
• InChIKey: LTYHZUIJMHJHBQ-MNAVUUDHSA-N
• XLogP: 7.89
• TPSA: 112.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.98
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane?

The IUPAC name of (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane (CID 159455747) is (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane.

What is the SMILES notation for (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane?

The canonical SMILES for (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane is C[C@@H]1c2occc2C[C@]2(C)c3nn(C)cc3C[C@@H]12.[3H]C.[C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@H]2[C@H](C)C1=O.

What is the InChIKey of (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane?

The InChIKey is LTYHZUIJMHJHBQ-MNAVUUDHSA-N. The full InChI is InChI=1S/C15H18N2O.C14H17N3O.C14H15N3O.CH4/c1-9-12-6-11-8-17(3)16-14(11)15(12,2)7-10-4-5-18-13(9)10;2*1-8-10-5-9-7-17(4)16-13(9)14(10,2)6-11(15-3)12(8)18;/h4-5,8-9,12H,6-7H2,1-3H3;7-8,10,18H,5-6H2,1-2,4H3;6-8,10H,5H2,1-2,4H3;1H4/t9-,12-,15-;2*8-,10-,14-;/m000./s1/i;;;1T.

What are the key properties of (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane?

(4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane has a molecular weight of 744.98 g/mol, XLogP of 7.89, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5S,8aR)-7-isocyano-2,5,8a-trimethyl-4a,5-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol;(1S,2S,9S)-2,9,12-trimethyl-4-oxa-11,12-diazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane is sourced from PubChem (CID 159455747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).