(4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol

C15H21N3O — CID 140911450

IUPAC(4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol
SMILES[C-]#[N+]C1C[C@]2(C)c3nn(C)cc3C[C@@H]2C(C)(C)C1O
InChIInChI=1S/C15H21N3O/c1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19/h8,10-11,13,19H,6-7H2,1-3,5H3/t10?,11-,13?,15+/m1/s1
InChIKeyVCQMXWWGRHKJGA-MTWFFTENSA-N
MW259.35 g/mol
LogP1.93
Rot. Bonds

About (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol

(4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol (PubChem CID 140911450) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol.

Molecular Properties

Compound Name(4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol
PubChem CID140911450
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name(4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol
SMILES[C-]#[N+]C1C[C@]2(C)c3nn(C)cc3C[C@@H]2C(C)(C)C1O
InChIInChI=1S/C15H21N3O/c1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19/h8,10-11,13,19H,6-7H2,1-3,5H3/t10?,11-,13?,15+/m1/s1
InChIKeyVCQMXWWGRHKJGA-MTWFFTENSA-N
XLogP1.93
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol with MolForge

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Related Compounds

2'-Methylpyrazolo[4',3':16,17]androst-5-en-3beta-ol
CID 139076686
(4'aS,8'aS)-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydroindeno[1,2-c]pyrazole]
CID 68174038
(4aR,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazole-7-carbonitrile
CID 68178252
(4aS,5S,8aS)-6-hydroxy-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazole-7-carbonitrile
CID 68179113
(4aS,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazole-7-carbonitrile
CID 68179322
(4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol
CID 88858966
(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol
CID 88858968
(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol
CID 88858969
(4aS,5S,8aR)-6-hydroxy-2,5,8a-trimethyl-4,4a,5,6-tetrahydroindeno[1,2-c]pyrazole-7-carbonitrile
CID 132095811
6-Hydroxy-2,8a-dimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazole-7-carbonitrile
CID 144402644
(4'aR,8'aS)-2',5',5',8'a-tetramethylspiro[1,3-dioxolane-2,6'-4,4a,7,8-tetrahydroindeno[1,2-c]pyrazole]
CID 154589579
trans-(1R,2R)-2-[(1R,7S)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]cyclohexan-1-ol
CID 100917096

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol?
The IUPAC name of (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol (CID 140911450) is (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol.
What is the SMILES notation for (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol?
The canonical SMILES for (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol is [C-]#[N+]C1C[C@]2(C)c3nn(C)cc3C[C@@H]2C(C)(C)C1O.
What is the InChIKey of (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol?
The InChIKey is VCQMXWWGRHKJGA-MTWFFTENSA-N. The full InChI is InChI=1S/C15H21N3O/c1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19/h8,10-11,13,19H,6-7H2,1-3,5H3/t10?,11-,13?,15+/m1/s1.
What are the key properties of (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol?
(4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol has a molecular weight of 259.35 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-indeno[1,2-c]pyrazol-6-ol is sourced from PubChem (CID 140911450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).