5-tert-butyl-3-chloro-1-methylindazole

C12H15ClN2 — CID 169058983

IUPAC5-tert-butyl-3-chloro-1-methylindazole
SMILESCn1nc(Cl)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C12H15ClN2/c1-12(2,3)8-5-6-10-9(7-8)11(13)14-15(10)4/h5-7H,1-4H3
InChIKeyRYOSBKQEXXSCQI-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.52
Rot. Bonds

About 5-tert-butyl-3-chloro-1-methylindazole

5-tert-butyl-3-chloro-1-methylindazole (PubChem CID 169058983) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 5-tert-butyl-3-chloro-1-methylindazole.

Molecular Properties

Compound Name5-tert-butyl-3-chloro-1-methylindazole
PubChem CID169058983
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name5-tert-butyl-3-chloro-1-methylindazole
SMILESCn1nc(Cl)c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C12H15ClN2/c1-12(2,3)8-5-6-10-9(7-8)11(13)14-15(10)4/h5-7H,1-4H3
InChIKeyRYOSBKQEXXSCQI-UHFFFAOYSA-N
XLogP3.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-chloro-1-methylindazole?
The IUPAC name of 5-tert-butyl-3-chloro-1-methylindazole (CID 169058983) is 5-tert-butyl-3-chloro-1-methylindazole.
What is the SMILES notation for 5-tert-butyl-3-chloro-1-methylindazole?
The canonical SMILES for 5-tert-butyl-3-chloro-1-methylindazole is Cn1nc(Cl)c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 5-tert-butyl-3-chloro-1-methylindazole?
The InChIKey is RYOSBKQEXXSCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-12(2,3)8-5-6-10-9(7-8)11(13)14-15(10)4/h5-7H,1-4H3.
What are the key properties of 5-tert-butyl-3-chloro-1-methylindazole?
5-tert-butyl-3-chloro-1-methylindazole has a molecular weight of 222.72 g/mol, XLogP of 3.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-chloro-1-methylindazole is sourced from PubChem (CID 169058983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).