5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole

C16H19BrN4 — CID 118257634

IUPAC5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole
SMILESCc1ccn(C(CC(C)C)c2cc(Br)cc3cn[nH]c23)n1
InChIInChI=1S/C16H19BrN4/c1-10(2)6-15(21-5-4-11(3)20-21)14-8-13(17)7-12-9-18-19-16(12)14/h4-5,7-10,15H,6H2,1-3H3,(H,18,19)
InChIKeyXBMNQJVOJHVKGM-UHFFFAOYSA-N
MW347.26 g/mol
LogP4.47
Rot. Bonds4

About 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole

5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole (PubChem CID 118257634) has the molecular formula C16H19BrN4 and a molecular weight of 347.26 g/mol. Its IUPAC name is 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole.

Molecular Properties

Compound Name5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole
PubChem CID118257634
Molecular FormulaC16H19BrN4
Molecular Weight347.26 g/mol
Exact Mass346.08
IUPAC Name5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole
SMILESCc1ccn(C(CC(C)C)c2cc(Br)cc3cn[nH]c23)n1
InChIInChI=1S/C16H19BrN4/c1-10(2)6-15(21-5-4-11(3)20-21)14-8-13(17)7-12-9-18-19-16(12)14/h4-5,7-10,15H,6H2,1-3H3,(H,18,19)
InChIKeyXBMNQJVOJHVKGM-UHFFFAOYSA-N
XLogP4.47
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole?
The IUPAC name of 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole (CID 118257634) is 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole.
What is the SMILES notation for 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole?
The canonical SMILES for 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole is Cc1ccn(C(CC(C)C)c2cc(Br)cc3cn[nH]c23)n1.
What is the InChIKey of 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole?
The InChIKey is XBMNQJVOJHVKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4/c1-10(2)6-15(21-5-4-11(3)20-21)14-8-13(17)7-12-9-18-19-16(12)14/h4-5,7-10,15H,6H2,1-3H3,(H,18,19).
What are the key properties of 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole?
5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole has a molecular weight of 347.26 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-[3-methyl-1-(3-methylpyrazol-1-yl)butyl]-1H-indazole is sourced from PubChem (CID 118257634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).