(1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone

C23H17BrN4O — CID 118960256

IUPAC(1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone
SMILESCn1ncc2cc(C(=O)c3nn(Cc4ccccc4)c4ccc(Br)cc34)ccc21
InChIInChI=1S/C23H17BrN4O/c1-27-20-9-7-16(11-17(20)13-25-27)23(29)22-19-12-18(24)8-10-21(19)28(26-22)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyCMEDXLIUQFWXSE-UHFFFAOYSA-N
MW445.32 g/mol
LogP4.96
Rot. Bonds4

About (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone

(1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone (PubChem CID 118960256) has the molecular formula C23H17BrN4O and a molecular weight of 445.32 g/mol. Its IUPAC name is (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone.

Molecular Properties

Compound Name(1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone
PubChem CID118960256
Molecular FormulaC23H17BrN4O
Molecular Weight445.32 g/mol
Exact Mass444.06
IUPAC Name(1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone
SMILESCn1ncc2cc(C(=O)c3nn(Cc4ccccc4)c4ccc(Br)cc34)ccc21
InChIInChI=1S/C23H17BrN4O/c1-27-20-9-7-16(11-17(20)13-25-27)23(29)22-19-12-18(24)8-10-21(19)28(26-22)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3
InChIKeyCMEDXLIUQFWXSE-UHFFFAOYSA-N
XLogP4.96
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone?
The IUPAC name of (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone (CID 118960256) is (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone.
What is the SMILES notation for (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone?
The canonical SMILES for (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone is Cn1ncc2cc(C(=O)c3nn(Cc4ccccc4)c4ccc(Br)cc34)ccc21.
What is the InChIKey of (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone?
The InChIKey is CMEDXLIUQFWXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN4O/c1-27-20-9-7-16(11-17(20)13-25-27)23(29)22-19-12-18(24)8-10-21(19)28(26-22)14-15-5-3-2-4-6-15/h2-13H,14H2,1H3.
What are the key properties of (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone?
(1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone has a molecular weight of 445.32 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-5-bromoindazol-3-yl)-(1-methylindazol-5-yl)methanone is sourced from PubChem (CID 118960256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).