3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol

C17H19FN2O — CID 82698861

IUPAC3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
SMILESCCc1cc(CC)n(Cc2ccc(C#CCO)cc2F)n1
InChIInChI=1S/C17H19FN2O/c1-3-15-11-16(4-2)20(19-15)12-14-8-7-13(6-5-9-21)10-17(14)18/h7-8,10-11,21H,3-4,9,12H2,1-2H3
InChIKeyGKTVNRQHANGOKW-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.54
Rot. Bonds4

About 3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol

3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol (PubChem CID 82698861) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
PubChem CID82698861
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
SMILESCCc1cc(CC)n(Cc2ccc(C#CCO)cc2F)n1
InChIInChI=1S/C17H19FN2O/c1-3-15-11-16(4-2)20(19-15)12-14-8-7-13(6-5-9-21)10-17(14)18/h7-8,10-11,21H,3-4,9,12H2,1-2H3
InChIKeyGKTVNRQHANGOKW-UHFFFAOYSA-N
XLogP2.54
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.54
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-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol (CID 82698861) is 3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol is CCc1cc(CC)n(Cc2ccc(C#CCO)cc2F)n1.
What is the InChIKey of 3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is GKTVNRQHANGOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-3-15-11-16(4-2)20(19-15)12-14-8-7-13(6-5-9-21)10-17(14)18/h7-8,10-11,21H,3-4,9,12H2,1-2H3.
What are the key properties of 3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol?
3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 286.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 82698861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).