but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

C16H15FN2O2 — CID 167321193

IUPACbut-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESCC#CCOC(=O)c1cc(F)nn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H15FN2O2/c1-3-4-10-21-16(20)14-11-15(17)18-19(14)12(2)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-2H3/t12-/m1/s1
InChIKeyGEVZXHPVGDGVNY-GFCCVEGCSA-N
MW286.31 g/mol
LogP2.81
Rot. Bonds4

About but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (PubChem CID 167321193) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
PubChem CID167321193
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Namebut-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESCC#CCOC(=O)c1cc(F)nn1[C@H](C)c1ccccc1
InChIInChI=1S/C16H15FN2O2/c1-3-4-10-21-16(20)14-11-15(17)18-19(14)12(2)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-2H3/t12-/m1/s1
InChIKeyGEVZXHPVGDGVNY-GFCCVEGCSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
CID 155893876
cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321253
2-but-2-ynoxy-1-[5-fluoro-3-[(1R)-1-phenylethyl]triazol-4-yl]-2,2-dimethoxyethanone
CID 167321291
2-but-2-ynoxy-1-[3-[(1R)-1-phenylethyl]imidazol-4-yl]ethanone
CID 167321279
cyclopropylmethyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321480
2-methylpent-3-yn-2-yl 3-(1-phenylethyl)imidazole-4-carboxylate
CID 155373647
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
but-2-ynyl 3-phenyl-3-(propanoylamino)propanoate
CID 130211286
3-methylbutyl 5-methyl-1-(1-phenylethyl)pyrazole-3-carboxylate
CID 146657007
2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
CID 167321200
but-2-ynyl 3-bromobenzoate
CID 71391347
tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The IUPAC name of but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (CID 167321193) is but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.
What is the SMILES notation for but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The canonical SMILES for but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is CC#CCOC(=O)c1cc(F)nn1[C@H](C)c1ccccc1.
What is the InChIKey of but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The InChIKey is GEVZXHPVGDGVNY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-3-4-10-21-16(20)14-11-15(17)18-19(14)12(2)13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate has a molecular weight of 286.31 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 167321193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).