(4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane

C62H84N12O6 — CID 162194480

About (4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane

(4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane (PubChem CID 162194480) has the molecular formula C62H84N12O6 and a molecular weight of 1095.44 g/mol. Its IUPAC name is (4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane.

Molecular Properties

• Compound Name: (4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane
• PubChem CID: 162194480
• Molecular Formula: C62H84N12O6
• Molecular Weight: 1095.44 g/mol
• Exact Mass: 1094.67
• IUPAC Name: (4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane
• SMILES: CNO.Cn1cc2c(n1)[C@@]1(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]1C2.Cn1cc2c(n1)[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1C2.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/2C15H19N3O.C15H17N3O.C15H20N2O2.CH5NO.CH4/c1-14(2)11-5-9-8-18(4)17-12(9)15(11,3)6-10-7-16-19-13(10)14;2*1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19;1-14(2)11-5-9-7-17(4)16-12(9)15(11,3)6-10(8-18)13(14)19;1-2-3;/h7-8,11H,5-6H2,1-4H3;8,11,19H,6-7H2,1-3,5H3;7-8,11H,6H2,1-3,5H3;7-8,11,18H,5-6H2,1-4H3;2-3H,1H3;1H4/b;;;10-8-;;/t4*11-,15-;;/m0000../s1/i;;;;;1T
• InChIKey: ZQTIWMVFLDPWJL-AFUGUHEASA-N
• XLogP: 10.13
• TPSA: 212.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.44
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane (CID 162194480) is (4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane.

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

The canonical SMILES for (4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane is CNO.Cn1cc2c(n1)[C@@]1(C)C/C(=C/O)C(=O)C(C)(C)[C@@H]1C2.Cn1cc2c(n1)[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1C2.[3H]C.[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1.[C-]#[N+]C1=C[C@]2(C)c3nn(C)cc3C[C@H]2C(C)(C)C1=O.

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

The InChIKey is ZQTIWMVFLDPWJL-AFUGUHEASA-N. The full InChI is InChI=1S/2C15H19N3O.C15H17N3O.C15H20N2O2.CH5NO.CH4/c1-14(2)11-5-9-8-18(4)17-12(9)15(11,3)6-10-7-16-19-13(10)14;2*1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19;1-14(2)11-5-9-7-17(4)16-12(9)15(11,3)6-10(8-18)13(14)19;1-2-3;/h7-8,11H,5-6H2,1-4H3;8,11,19H,6-7H2,1-3,5H3;7-8,11H,6H2,1-3,5H3;7-8,11,18H,5-6H2,1-4H3;2-3H,1H3;1H4/b;;;10-8-;;/t4*11-,15-;;/m0000../s1/i;;;;;1T.

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

(4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane has a molecular weight of 1095.44 g/mol, XLogP of 10.13, 0 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7Z,8aS)-7-(hydroxymethylidene)-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-one;(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol;(4aR,8aR)-7-isocyano-2,5,5,8a-tetramethyl-4,4a-dihydroindeno[1,2-c]pyrazol-6-one;N-methylhydroxylamine;(1R,9S)-2,2,9,12-tetramethyl-4-oxa-5,11,12-triazatetracyclo[7.6.0.03,7.010,14]pentadeca-3(7),5,10,13-tetraene;tritiomethane is sourced from PubChem (CID 162194480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).