1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole

C11H17ClN2 — CID 118967313

IUPAC1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole
SMILESCC(C)(C)n1nc(Cl)c2c1CCCC2
InChIInChI=1S/C11H17ClN2/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13-14/h4-7H2,1-3H3
InChIKeyOGXFUORXBWIOIG-UHFFFAOYSA-N
MW212.72 g/mol
LogP3.17
Rot. Bonds

About 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole

1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole (PubChem CID 118967313) has the molecular formula C11H17ClN2 and a molecular weight of 212.72 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole
PubChem CID118967313
Molecular FormulaC11H17ClN2
Molecular Weight212.72 g/mol
Exact Mass212.11
IUPAC Name1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole
SMILESCC(C)(C)n1nc(Cl)c2c1CCCC2
InChIInChI=1S/C11H17ClN2/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13-14/h4-7H2,1-3H3
InChIKeyOGXFUORXBWIOIG-UHFFFAOYSA-N
XLogP3.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.72
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole (CID 118967313) is 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole is CC(C)(C)n1nc(Cl)c2c1CCCC2.
What is the InChIKey of 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole?
The InChIKey is OGXFUORXBWIOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2/c1-11(2,3)14-9-7-5-4-6-8(9)10(12)13-14/h4-7H2,1-3H3.
What are the key properties of 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole?
1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole has a molecular weight of 212.72 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 118967313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).