3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole

C13H12N4 — CID 143801548

IUPAC3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole
SMILESCN1CNC=C1C#Cc1[nH]nc2ccccc12
InChIInChI=1S/C13H12N4/c1-17-9-14-8-10(17)6-7-13-11-4-2-3-5-12(11)15-16-13/h2-5,8,14H,9H2,1H3,(H,15,16)
InChIKeyLZRQZQAUUMUAKK-UHFFFAOYSA-N
MW224.27 g/mol
LogP1.25
Rot. Bonds

About 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole

3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole (PubChem CID 143801548) has the molecular formula C13H12N4 and a molecular weight of 224.27 g/mol. Its IUPAC name is 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole.

Molecular Properties

Compound Name3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole
PubChem CID143801548
Molecular FormulaC13H12N4
Molecular Weight224.27 g/mol
Exact Mass224.11
IUPAC Name3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole
SMILESCN1CNC=C1C#Cc1[nH]nc2ccccc12
InChIInChI=1S/C13H12N4/c1-17-9-14-8-10(17)6-7-13-11-4-2-3-5-12(11)15-16-13/h2-5,8,14H,9H2,1H3,(H,15,16)
InChIKeyLZRQZQAUUMUAKK-UHFFFAOYSA-N
XLogP1.25
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.27
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole?
The IUPAC name of 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole (CID 143801548) is 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole.
What is the SMILES notation for 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole?
The canonical SMILES for 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole is CN1CNC=C1C#Cc1[nH]nc2ccccc12.
What is the InChIKey of 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole?
The InChIKey is LZRQZQAUUMUAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c1-17-9-14-8-10(17)6-7-13-11-4-2-3-5-12(11)15-16-13/h2-5,8,14H,9H2,1H3,(H,15,16).
What are the key properties of 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole?
3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole has a molecular weight of 224.27 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-1,2-dihydroimidazol-4-yl)ethynyl]-2H-indazole is sourced from PubChem (CID 143801548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).