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

C15H19N3O — CID 88858969

IUPAC(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C15H19N3O/c1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19/h8,11,19H,6-7H2,1-3,5H3/t11-,15-/m0/s1
InChIKeyQKXHDFPRDWMRTA-NHYWBVRUSA-N
MW257.34 g/mol
LogP2.97
Rot. Bonds

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

(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol (PubChem CID 88858969) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is (4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol.

Molecular Properties

Compound Name(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol
PubChem CID88858969
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol
SMILES[C-]#[N+]C1=C(O)C(C)(C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1
InChIInChI=1S/C15H19N3O/c1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19/h8,11,19H,6-7H2,1-3,5H3/t11-,15-/m0/s1
InChIKeyQKXHDFPRDWMRTA-NHYWBVRUSA-N
XLogP2.97
TPSA42.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.97
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 (4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol?
The IUPAC name of (4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol (CID 88858969) is (4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol.
What is the SMILES notation for (4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol?
The canonical SMILES for (4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol is [C-]#[N+]C1=C(O)C(C)(C)[C@@H]2Cc3cn(C)nc3[C@@]2(C)C1.
What is the InChIKey of (4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol?
The InChIKey is QKXHDFPRDWMRTA-NHYWBVRUSA-N. The full InChI is InChI=1S/C15H19N3O/c1-14(2)11-6-9-8-18(5)17-12(9)15(11,3)7-10(16-4)13(14)19/h8,11,19H,6-7H2,1-3,5H3/t11-,15-/m0/s1.
What are the key properties of (4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol?
(4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol has a molecular weight of 257.34 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-7-isocyano-2,5,5,8a-tetramethyl-4a,8-dihydro-4H-indeno[1,2-c]pyrazol-6-ol is sourced from PubChem (CID 88858969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).