(3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole

C11H18N2 — CID 124844099

IUPAC(3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole
SMILESCC(C)(C)N1N=C[C@@H]2C=CCC[C@H]21
InChIInChI=1S/C11H18N2/c1-11(2,3)13-10-7-5-4-6-9(10)8-12-13/h4,6,8-10H,5,7H2,1-3H3/t9-,10+/m0/s1
InChIKeyFQCSCKXXMITUBH-VHSXEESVSA-N
MW178.28 g/mol
LogP2.42
Rot. Bonds

About (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole

(3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole (PubChem CID 124844099) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole.

Molecular Properties

Compound Name(3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole
PubChem CID124844099
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole
SMILESCC(C)(C)N1N=C[C@@H]2C=CCC[C@H]21
InChIInChI=1S/C11H18N2/c1-11(2,3)13-10-7-5-4-6-9(10)8-12-13/h4,6,8-10H,5,7H2,1-3H3/t9-,10+/m0/s1
InChIKeyFQCSCKXXMITUBH-VHSXEESVSA-N
XLogP2.42
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3a,6,7,7a-tetrahydroindazole
CID 119054653
(1R,4Z,8S)-9-tert-butyl-9-azabicyclo[6.1.0]non-4-ene
CID 170283660
3,4,4a,5,6,8a-hexahydroisoquinoline
CID 57198919
(1S)-6-tert-butylcyclohex-2-en-1-ol
CID 102352565
4a,7,8,8a-tetrahydro-2H-1,3-benzoxazine
CID 123582196
(3S)-3-methylcyclopentene
CID 11018803
(7E)-1,2,3,9-tetratert-butyl-2,3,4,5,6,9-hexahydroazonine
CID 176648513
1-iodo-4a,7,8,8a-tetrahydroisoquinoline
CID 70994318
(3R)-3-tert-butylcyclohexene
CID 12523764
3-cyclopent-2-en-1-yl-3-methylbutan-2-one
CID 13127866
4-(2,2-dimethylpropyl)-3-methylcyclohexene
CID 59984603
2-methylbutan-2-ol;3-methylcyclopentene
CID 145265973

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole?
The IUPAC name of (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole (CID 124844099) is (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole.
What is the SMILES notation for (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole?
The canonical SMILES for (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole is CC(C)(C)N1N=C[C@@H]2C=CCC[C@H]21.
What is the InChIKey of (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole?
The InChIKey is FQCSCKXXMITUBH-VHSXEESVSA-N. The full InChI is InChI=1S/C11H18N2/c1-11(2,3)13-10-7-5-4-6-9(10)8-12-13/h4,6,8-10H,5,7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole?
(3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole has a molecular weight of 178.28 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1-tert-butyl-3a,6,7,7a-tetrahydroindazole is sourced from PubChem (CID 124844099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).