5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole

C22H17N3O — CID 156734063

IUPAC5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole
SMILESCOc1cccc(Cc2ccc3n[nH]c(C#Cc4ccccn4)c3c2)c1
InChIInChI=1S/C22H17N3O/c1-26-19-7-4-5-16(14-19)13-17-8-10-21-20(15-17)22(25-24-21)11-9-18-6-2-3-12-23-18/h2-8,10,12,14-15H,13H2,1H3,(H,24,25)
InChIKeyGCTXQHQCWQNJDO-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.96
Rot. Bonds3

About 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole

5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole (PubChem CID 156734063) has the molecular formula C22H17N3O and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole.

Molecular Properties

Compound Name5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole
PubChem CID156734063
Molecular FormulaC22H17N3O
Molecular Weight339.40 g/mol
Exact Mass339.14
IUPAC Name5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole
SMILESCOc1cccc(Cc2ccc3n[nH]c(C#Cc4ccccn4)c3c2)c1
InChIInChI=1S/C22H17N3O/c1-26-19-7-4-5-16(14-19)13-17-8-10-21-20(15-17)22(25-24-21)11-9-18-6-2-3-12-23-18/h2-8,10,12,14-15H,13H2,1H3,(H,24,25)
InChIKeyGCTXQHQCWQNJDO-UHFFFAOYSA-N
XLogP3.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pyridin-2-ylethynyl)-5-[(3,4,5-trifluorophenyl)methyl]-2H-indazole
CID 156734132
6-[(3-methoxyphenyl)methyl]quinoline
CID 172878073
2-[(3-ethyl-2H-indazol-5-yl)methyl]-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 58381514
2-[4-[5-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-yl]but-1-ynyl]pyridine
CID 141317591
2,5-bis[(3-methoxyphenyl)methyl]pyridine
CID 91067305
3-[(3-methoxyphenyl)methyl]-5-methyl-1H-pyrazole
CID 82076606
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
1-(3-methoxyphenyl)-3-pyridin-2-ylpropan-2-amine
CID 62600294
3-[(3-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 11769880
N-[(3-methoxyphenyl)methyl]-4-pyridin-2-ylbenzamide
CID 59673307
N-(3-ethyl-2H-indazol-5-yl)-5-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 25122244
6-methoxy-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
CID 65017876

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole?
The IUPAC name of 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole (CID 156734063) is 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole.
What is the SMILES notation for 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole?
The canonical SMILES for 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole is COc1cccc(Cc2ccc3n[nH]c(C#Cc4ccccn4)c3c2)c1.
What is the InChIKey of 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole?
The InChIKey is GCTXQHQCWQNJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O/c1-26-19-7-4-5-16(14-19)13-17-8-10-21-20(15-17)22(25-24-21)11-9-18-6-2-3-12-23-18/h2-8,10,12,14-15H,13H2,1H3,(H,24,25).
What are the key properties of 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole?
5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole has a molecular weight of 339.40 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxyphenyl)methyl]-3-(2-pyridin-2-ylethynyl)-2H-indazole is sourced from PubChem (CID 156734063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).