(5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone

C16H11BrN4O — CID 118974222

IUPAC(5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone
SMILESCn1ncc2ccc(C(=O)c3n[nH]c4ccc(Br)cc34)cc21
InChIInChI=1S/C16H11BrN4O/c1-21-14-6-9(2-3-10(14)8-18-21)16(22)15-12-7-11(17)4-5-13(12)19-20-15/h2-8H,1H3,(H,19,20)
InChIKeyWLHXBSSRUQKDOF-UHFFFAOYSA-N
MW355.20 g/mol
LogP3.44
Rot. Bonds2

About (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone

(5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone (PubChem CID 118974222) has the molecular formula C16H11BrN4O and a molecular weight of 355.20 g/mol. Its IUPAC name is (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone.

Molecular Properties

Compound Name(5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone
PubChem CID118974222
Molecular FormulaC16H11BrN4O
Molecular Weight355.20 g/mol
Exact Mass354.01
IUPAC Name(5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone
SMILESCn1ncc2ccc(C(=O)c3n[nH]c4ccc(Br)cc34)cc21
InChIInChI=1S/C16H11BrN4O/c1-21-14-6-9(2-3-10(14)8-18-21)16(22)15-12-7-11(17)4-5-13(12)19-20-15/h2-8H,1H3,(H,19,20)
InChIKeyWLHXBSSRUQKDOF-UHFFFAOYSA-N
XLogP3.44
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone?
The IUPAC name of (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone (CID 118974222) is (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone.
What is the SMILES notation for (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone?
The canonical SMILES for (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone is Cn1ncc2ccc(C(=O)c3n[nH]c4ccc(Br)cc34)cc21.
What is the InChIKey of (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone?
The InChIKey is WLHXBSSRUQKDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4O/c1-21-14-6-9(2-3-10(14)8-18-21)16(22)15-12-7-11(17)4-5-13(12)19-20-15/h2-8H,1H3,(H,19,20).
What are the key properties of (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone?
(5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone has a molecular weight of 355.20 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-indazol-3-yl)-(1-methylindazol-6-yl)methanone is sourced from PubChem (CID 118974222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).