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

C17H13FN2O — CID 62142099

IUPAC3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Cn2ncc3ccccc32)c(F)c1
InChIInChI=1S/C17H13FN2O/c18-16-10-13(4-3-9-21)7-8-15(16)12-20-17-6-2-1-5-14(17)11-19-20/h1-2,5-8,10-11,21H,9,12H2
InChIKeyTXKDZSLUYQXNJL-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.57
Rot. Bonds2

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

3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol (PubChem CID 62142099) has the molecular formula C17H13FN2O and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
PubChem CID62142099
Molecular FormulaC17H13FN2O
Molecular Weight280.30 g/mol
Exact Mass280.10
IUPAC Name3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1ccc(Cn2ncc3ccccc32)c(F)c1
InChIInChI=1S/C17H13FN2O/c18-16-10-13(4-3-9-21)7-8-15(16)12-20-17-6-2-1-5-14(17)11-19-20/h1-2,5-8,10-11,21H,9,12H2
InChIKeyTXKDZSLUYQXNJL-UHFFFAOYSA-N
XLogP2.57
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol (CID 62142099) is 3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1ccc(Cn2ncc3ccccc32)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is TXKDZSLUYQXNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O/c18-16-10-13(4-3-9-21)7-8-15(16)12-20-17-6-2-1-5-14(17)11-19-20/h1-2,5-8,10-11,21H,9,12H2.
What are the key properties of 3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol?
3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 280.30 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(indazol-1-ylmethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 62142099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).