4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol

C15H15FN2O2 — CID 82878157

IUPAC4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol
SMILESCn1ccc(COc2cc(F)cc(C#CCCO)c2)n1
InChIInChI=1S/C15H15FN2O2/c1-18-6-5-14(17-18)11-20-15-9-12(4-2-3-7-19)8-13(16)10-15/h5-6,8-10,19H,3,7,11H2,1H3
InChIKeyKFDZFRLBDPTZNH-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.87
Rot. Bonds4

About 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol

4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol (PubChem CID 82878157) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol
PubChem CID82878157
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol
SMILESCn1ccc(COc2cc(F)cc(C#CCCO)c2)n1
InChIInChI=1S/C15H15FN2O2/c1-18-6-5-14(17-18)11-20-15-9-12(4-2-3-7-19)8-13(16)10-15/h5-6,8-10,19H,3,7,11H2,1H3
InChIKeyKFDZFRLBDPTZNH-UHFFFAOYSA-N
XLogP1.87
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 114675290
4-(3-butoxy-5-fluorophenyl)but-3-yn-1-ol
CID 81325741
4-[3-fluoro-5-(pyridin-3-ylmethoxy)phenyl]but-3-yn-1-ol
CID 81325820
4-[3-fluoro-5-(2-pyrazol-1-ylethoxy)phenyl]but-3-yn-1-ol
CID 81326130
4-[3-[(2-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81314615
4-[3-[(3-chlorophenyl)methoxy]-5-fluorophenyl]but-3-yn-1-ol
CID 81315261
4-[3-(2-ethylbutoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 82923384
4-[3-(2-ethylsulfonylethoxy)-5-fluorophenyl]but-3-yn-1-ol
CID 81325821
4-[3-fluoro-5-[2-(trifluoromethoxy)ethoxy]phenyl]but-3-yn-1-ol
CID 81326442
4-[3-fluoro-5-[3-(2-methoxyethoxy)propoxy]phenyl]but-3-yn-1-ol
CID 103411409
4-[(1-methylpyrazol-3-yl)methoxy]benzenecarboximidamide
CID 82866842
[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]methanol
CID 82866640

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol (CID 82878157) is 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol is Cn1ccc(COc2cc(F)cc(C#CCCO)c2)n1.
What is the InChIKey of 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol?
The InChIKey is KFDZFRLBDPTZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-18-6-5-14(17-18)11-20-15-9-12(4-2-3-7-19)8-13(16)10-15/h5-6,8-10,19H,3,7,11H2,1H3.
What are the key properties of 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol has a molecular weight of 274.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[(1-methylpyrazol-3-yl)methoxy]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 82878157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).