(5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole

C12H20N2 — CID 58394789

IUPAC(5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1ncc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C12H20N2/c1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyYECXYMFQNIIZOE-JTQLQIEISA-N
MW192.31 g/mol
LogP2.57
Rot. Bonds

About (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole

(5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 58394789) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name(5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole
PubChem CID58394789
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole
SMILESCn1ncc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C12H20N2/c1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1
InChIKeyYECXYMFQNIIZOE-JTQLQIEISA-N
XLogP2.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole (CID 58394789) is (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole is Cn1ncc2c1CC[C@H](C(C)(C)C)C2.
What is the InChIKey of (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is YECXYMFQNIIZOE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N2/c1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4/h8,10H,5-7H2,1-4H3/t10-/m0/s1.
What are the key properties of (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole?
(5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 192.31 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-tert-butyl-1-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 58394789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).