4-butan-2-yl-6-chloro-5-methyl-1H-indazole

C12H15ClN2 — CID 177000627

IUPAC4-butan-2-yl-6-chloro-5-methyl-1H-indazole
SMILESCCC(C)c1c(C)c(Cl)cc2[nH]ncc12
InChIInChI=1S/C12H15ClN2/c1-4-7(2)12-8(3)10(13)5-11-9(12)6-14-15-11/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyXBHWKPXDHPHEKT-UHFFFAOYSA-N
MW222.72 g/mol
LogP4.04
Rot. Bonds2

About 4-butan-2-yl-6-chloro-5-methyl-1H-indazole

4-butan-2-yl-6-chloro-5-methyl-1H-indazole (PubChem CID 177000627) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 4-butan-2-yl-6-chloro-5-methyl-1H-indazole.

Molecular Properties

Compound Name4-butan-2-yl-6-chloro-5-methyl-1H-indazole
PubChem CID177000627
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name4-butan-2-yl-6-chloro-5-methyl-1H-indazole
SMILESCCC(C)c1c(C)c(Cl)cc2[nH]ncc12
InChIInChI=1S/C12H15ClN2/c1-4-7(2)12-8(3)10(13)5-11-9(12)6-14-15-11/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyXBHWKPXDHPHEKT-UHFFFAOYSA-N
XLogP4.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-6-chloro-5-methyl-1H-indazole?
The IUPAC name of 4-butan-2-yl-6-chloro-5-methyl-1H-indazole (CID 177000627) is 4-butan-2-yl-6-chloro-5-methyl-1H-indazole.
What is the SMILES notation for 4-butan-2-yl-6-chloro-5-methyl-1H-indazole?
The canonical SMILES for 4-butan-2-yl-6-chloro-5-methyl-1H-indazole is CCC(C)c1c(C)c(Cl)cc2[nH]ncc12.
What is the InChIKey of 4-butan-2-yl-6-chloro-5-methyl-1H-indazole?
The InChIKey is XBHWKPXDHPHEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-4-7(2)12-8(3)10(13)5-11-9(12)6-14-15-11/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 4-butan-2-yl-6-chloro-5-methyl-1H-indazole?
4-butan-2-yl-6-chloro-5-methyl-1H-indazole has a molecular weight of 222.72 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-6-chloro-5-methyl-1H-indazole is sourced from PubChem (CID 177000627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).