tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

C16H19FN2O2 — CID 167321561

IUPACtert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESC[C@H](c1ccccc1)n1ncc(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19FN2O2/c1-11(12-8-6-5-7-9-12)19-14(13(17)10-18-19)15(20)21-16(2,3)4/h5-11H,1-4H3/t11-/m1/s1
InChIKeyAHCRRKGIJJRPAB-LLVKDONJSA-N
MW290.34 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (PubChem CID 167321561) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
PubChem CID167321561
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nametert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESC[C@H](c1ccccc1)n1ncc(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C16H19FN2O2/c1-11(12-8-6-5-7-9-12)19-14(13(17)10-18-19)15(20)21-16(2,3)4/h5-11H,1-4H3/t11-/m1/s1
InChIKeyAHCRRKGIJJRPAB-LLVKDONJSA-N
XLogP3.59
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
CID 167321200
thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321596
(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321363
4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
(2-methyl-1-sulfanylidenepropan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325686
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
S-(2-methyl-3-oxobutan-2-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carbothioate
CID 167321577
3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
CID 155893876
2-methylhex-5-en-3-yn-2-yl 5-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 155325933
(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321286
1-[5-chloro-3-[(1R)-1-phenylethyl]triazol-4-yl]ethanone
CID 167321455

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (CID 167321561) is tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is C[C@H](c1ccccc1)n1ncc(F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The InChIKey is AHCRRKGIJJRPAB-LLVKDONJSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-11(12-8-6-5-7-9-12)19-14(13(17)10-18-19)15(20)21-16(2,3)4/h5-11H,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 167321561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).