(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol

C14H17N3O — CID 88858968

IUPAC(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol
SMILES[C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C14H17N3O/c1-8-10-5-9-7-17(4)16-13(9)14(10,2)6-11(15-3)12(8)18/h7-8,10,18H,5-6H2,1-2,4H3/t8-,10-,14-/m0/s1
InChIKeyFGMMTWXMOAICLX-BXGCZWRVSA-N
MW243.31 g/mol
LogP2.58
Rot. Bonds

About (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol

(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol (PubChem CID 88858968) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol.

Molecular Properties

Compound Name(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol
PubChem CID88858968
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol
SMILES[C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C14H17N3O/c1-8-10-5-9-7-17(4)16-13(9)14(10,2)6-11(15-3)12(8)18/h7-8,10,18H,5-6H2,1-2,4H3/t8-,10-,14-/m0/s1
InChIKeyFGMMTWXMOAICLX-BXGCZWRVSA-N
XLogP2.58
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol?
The IUPAC name of (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol (CID 88858968) is (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol.
What is the SMILES notation for (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol?
The canonical SMILES for (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol is [C-]#[N+]C1=C(O)[C@@H](C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1.
What is the InChIKey of (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol?
The InChIKey is FGMMTWXMOAICLX-BXGCZWRVSA-N. The full InChI is InChI=1S/C14H17N3O/c1-8-10-5-9-7-17(4)16-13(9)14(10,2)6-11(15-3)12(8)18/h7-8,10,18H,5-6H2,1-2,4H3/t8-,10-,14-/m0/s1.
What are the key properties of (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol?
(4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol has a molecular weight of 243.31 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,8aS)-7-isocyano-2,5,8a-trimethyl-4,4a,5,8-tetrahydroindeno[1,2-c]pyrazol-6-ol is sourced from PubChem (CID 88858968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).