4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole

C17H30N2 — CID 59741082

IUPAC4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole
SMILESCC(C)(C)C1C2(C)C=NN=C2CCC1(C)C(C)(C)C
InChIInChI=1S/C17H30N2/c1-14(2,3)13-16(7)11-18-19-12(16)9-10-17(13,8)15(4,5)6/h11,13H,9-10H2,1-8H3
InChIKeyVVSSZNUNFIXHFF-UHFFFAOYSA-N
MW262.44 g/mol
LogP4.94
Rot. Bonds

About 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole

4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole (PubChem CID 59741082) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole.

Molecular Properties

Compound Name4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole
PubChem CID59741082
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole
SMILESCC(C)(C)C1C2(C)C=NN=C2CCC1(C)C(C)(C)C
InChIInChI=1S/C17H30N2/c1-14(2,3)13-16(7)11-18-19-12(16)9-10-17(13,8)15(4,5)6/h11,13H,9-10H2,1-8H3
InChIKeyVVSSZNUNFIXHFF-UHFFFAOYSA-N
XLogP4.94
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole?
The IUPAC name of 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole (CID 59741082) is 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole.
What is the SMILES notation for 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole?
The canonical SMILES for 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole is CC(C)(C)C1C2(C)C=NN=C2CCC1(C)C(C)(C)C.
What is the InChIKey of 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole?
The InChIKey is VVSSZNUNFIXHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-14(2,3)13-16(7)11-18-19-12(16)9-10-17(13,8)15(4,5)6/h11,13H,9-10H2,1-8H3.
What are the key properties of 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole?
4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole has a molecular weight of 262.44 g/mol, XLogP of 4.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-3a,5-dimethyl-6,7-dihydro-4H-indazole is sourced from PubChem (CID 59741082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).