4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol

C18H16N2O — CID 62141899

IUPAC4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccccc1Cn1ncc2ccccc21
InChIInChI=1S/C18H16N2O/c21-12-6-5-8-15-7-1-2-10-17(15)14-20-18-11-4-3-9-16(18)13-19-20/h1-4,7,9-11,13,21H,6,12,14H2
InChIKeyXOOJEXYKRCPNIA-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.82
Rot. Bonds3

About 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol

4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol (PubChem CID 62141899) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol
PubChem CID62141899
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1ccccc1Cn1ncc2ccccc21
InChIInChI=1S/C18H16N2O/c21-12-6-5-8-15-7-1-2-10-17(15)14-20-18-11-4-3-9-16(18)13-19-20/h1-4,7,9-11,13,21H,6,12,14H2
InChIKeyXOOJEXYKRCPNIA-UHFFFAOYSA-N
XLogP2.82
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.82
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-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
CID 62142099
4-indazol-1-ylbutan-1-ol
CID 62142094
3-(indazol-1-ylmethyl)-2-methylaniline
CID 62141477
[5-(indazol-1-ylmethyl)furan-2-yl]methanol
CID 113372439
2-amino-6-(indazol-1-ylmethyl)benzoic acid
CID 104824957
N-ethyl-3-(indazol-1-ylmethyl)pyridin-2-amine
CID 55075437
4-(1-ethyl-5-methylpyrazol-4-yl)but-3-yn-1-ol
CID 66098900
1-ethylindazole;propane
CID 143188130
cobalt;1-ethylindazole
CID 58657391
4-[2-(1,3-oxazol-2-ylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 106924447
1-indazol-1-ylpropan-2-imine
CID 153009474
4-indazol-1-ylbutanenitrile
CID 62141494

Frequently Asked Questions

What is the IUPAC name of 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol (CID 62141899) is 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol is OCCC#Cc1ccccc1Cn1ncc2ccccc21.
What is the InChIKey of 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol?
The InChIKey is XOOJEXYKRCPNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c21-12-6-5-8-15-7-1-2-10-17(15)14-20-18-11-4-3-9-16(18)13-19-20/h1-4,7,9-11,13,21H,6,12,14H2.
What are the key properties of 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol?
4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol has a molecular weight of 276.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(indazol-1-ylmethyl)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 62141899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).