5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole

C13H13ClN2 — CID 146522143

IUPAC5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole
SMILESCC(C)(C)C#Cc1cc2[nH]ncc2cc1Cl
InChIInChI=1S/C13H13ClN2/c1-13(2,3)5-4-9-7-12-10(6-11(9)14)8-15-16-12/h6-8H,1-3H3,(H,15,16)
InChIKeyJLIKUHQSAZMOIN-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.61
Rot. Bonds

About 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole

5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole (PubChem CID 146522143) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole.

Molecular Properties

Compound Name5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole
PubChem CID146522143
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole
SMILESCC(C)(C)C#Cc1cc2[nH]ncc2cc1Cl
InChIInChI=1S/C13H13ClN2/c1-13(2,3)5-4-9-7-12-10(6-11(9)14)8-15-16-12/h6-8H,1-3H3,(H,15,16)
InChIKeyJLIKUHQSAZMOIN-UHFFFAOYSA-N
XLogP3.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-5-chloro-6-methyl-1H-indazole
CID 176638883
3-[(5-chloro-1H-indazol-6-yl)amino]propan-1-ol
CID 155381577
5-chloro-6-(4-sulfanylpiperazin-1-yl)-1H-indazole
CID 155735081
5-chloro-6-(difluoromethoxy)-1H-indazole
CID 171662371
(6-chloro-1H-indazol-5-yl)methanamine
CID 117109495
6-chloro-5-(fluoromethyl)-1H-indazole
CID 177150099
6-chloro-1H-indazole-5-carboxylic acid
CID 117110166
3-(5-chloro-1H-indazol-6-yl)-8-methyl-3-azabicyclo[3.2.1]octan-8-ol
CID 155381294
5,6-diethyl-1H-indazole
CID 123175477
6-nitro-1H-indazole-5-carbonitrile
CID 76846367
6-N-tert-butyl-1H-indazole-5,6-diamine
CID 107488480
2-[5-(methylamino)-1H-indazol-6-yl]propan-2-ol
CID 169214978

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole?
The IUPAC name of 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole (CID 146522143) is 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole.
What is the SMILES notation for 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole?
The canonical SMILES for 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole is CC(C)(C)C#Cc1cc2[nH]ncc2cc1Cl.
What is the InChIKey of 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole?
The InChIKey is JLIKUHQSAZMOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-13(2,3)5-4-9-7-12-10(6-11(9)14)8-15-16-12/h6-8H,1-3H3,(H,15,16).
What are the key properties of 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole?
5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole has a molecular weight of 232.71 g/mol, XLogP of 3.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3,3-dimethylbut-1-ynyl)-1H-indazole is sourced from PubChem (CID 146522143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).