4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol

C15H15FN2O2 — CID 81326130

IUPAC4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OCCn2cccn2)c1
InChIInChI=1S/C15H15FN2O2/c16-14-10-13(4-1-2-8-19)11-15(12-14)20-9-7-18-6-3-5-17-18/h3,5-6,10-12,19H,2,7-9H2
InChIKeyMDSQKDHJCMANPT-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.84
Rot. Bonds5

About 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol

4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol (PubChem CID 81326130) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
PubChem CID81326130
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
SMILESOCCC#Cc1cc(F)cc(OCCn2cccn2)c1
InChIInChI=1S/C15H15FN2O2/c16-14-10-13(4-1-2-8-19)11-15(12-14)20-9-7-18-6-3-5-17-18/h3,5-6,10-12,19H,2,7-9H2
InChIKeyMDSQKDHJCMANPT-UHFFFAOYSA-N
XLogP1.84
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol (CID 81326130) is 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol is OCCC#Cc1cc(F)cc(OCCn2cccn2)c1.
What is the InChIKey of 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol?
The InChIKey is MDSQKDHJCMANPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c16-14-10-13(4-1-2-8-19)11-15(12-14)20-9-7-18-6-3-5-17-18/h3,5-6,10-12,19H,2,7-9H2.
What are the key properties of 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol has a molecular weight of 274.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol is sourced from PubChem (CID 81326130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).