5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole

C18H15BrN4 — CID 118960005

IUPAC5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole
SMILESCn1cc(-c2ccc(Cc3[nH]nc4ccc(Br)cc34)cc2)cn1
InChIInChI=1S/C18H15BrN4/c1-23-11-14(10-20-23)13-4-2-12(3-5-13)8-18-16-9-15(19)6-7-17(16)21-22-18/h2-7,9-11H,8H2,1H3,(H,21,22)
InChIKeyILYLRWOAXVHBJP-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.32
Rot. Bonds3

About 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole

5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole (PubChem CID 118960005) has the molecular formula C18H15BrN4 and a molecular weight of 367.25 g/mol. Its IUPAC name is 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole.

Molecular Properties

Compound Name5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole
PubChem CID118960005
Molecular FormulaC18H15BrN4
Molecular Weight367.25 g/mol
Exact Mass366.05
IUPAC Name5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole
SMILESCn1cc(-c2ccc(Cc3[nH]nc4ccc(Br)cc34)cc2)cn1
InChIInChI=1S/C18H15BrN4/c1-23-11-14(10-20-23)13-4-2-12(3-5-13)8-18-16-9-15(19)6-7-17(16)21-22-18/h2-7,9-11H,8H2,1H3,(H,21,22)
InChIKeyILYLRWOAXVHBJP-UHFFFAOYSA-N
XLogP4.32
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole?
The IUPAC name of 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole (CID 118960005) is 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole.
What is the SMILES notation for 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole?
The canonical SMILES for 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole is Cn1cc(-c2ccc(Cc3[nH]nc4ccc(Br)cc34)cc2)cn1.
What is the InChIKey of 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole?
The InChIKey is ILYLRWOAXVHBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4/c1-23-11-14(10-20-23)13-4-2-12(3-5-13)8-18-16-9-15(19)6-7-17(16)21-22-18/h2-7,9-11H,8H2,1H3,(H,21,22).
What are the key properties of 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole?
5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole has a molecular weight of 367.25 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole is sourced from PubChem (CID 118960005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).