3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole

C11H18N2 — CID 852826

IUPAC3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole
SMILESCC(C)(C)c1n[nH]c2c1CCCC2
InChIInChI=1S/C11H18N2/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10/h4-7H2,1-3H3,(H,12,13)
InChIKeyTZPWRACRVXDOON-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.59
Rot. Bonds

About 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole

3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 852826) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole
PubChem CID852826
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole
SMILESCC(C)(C)c1n[nH]c2c1CCCC2
InChIInChI=1S/C11H18N2/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10/h4-7H2,1-3H3,(H,12,13)
InChIKeyTZPWRACRVXDOON-UHFFFAOYSA-N
XLogP2.59
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole (CID 852826) is 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole is CC(C)(C)c1n[nH]c2c1CCCC2.
What is the InChIKey of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is TZPWRACRVXDOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-11(2,3)10-8-6-4-5-7-9(8)12-13-10/h4-7H2,1-3H3,(H,12,13).
What are the key properties of 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole?
3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 178.28 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 852826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).