cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

C16H17FN2O2 — CID 167321253

IUPACcyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESC[C@H](c1ccccc1)n1nc(F)cc1C(=O)OC1CCC1
InChIInChI=1S/C16H17FN2O2/c1-11(12-6-3-2-4-7-12)19-14(10-15(17)18-19)16(20)21-13-8-5-9-13/h2-4,6-7,10-11,13H,5,8-9H2,1H3/t11-/m1/s1
InChIKeyKKJGPLOMQAUQFJ-LLVKDONJSA-N
MW288.32 g/mol
LogP3.34
Rot. Bonds4

About cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (PubChem CID 167321253) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namecyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
PubChem CID167321253
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Namecyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESC[C@H](c1ccccc1)n1nc(F)cc1C(=O)OC1CCC1
InChIInChI=1S/C16H17FN2O2/c1-11(12-6-3-2-4-7-12)19-14(10-15(17)18-19)16(20)21-13-8-5-9-13/h2-4,6-7,10-11,13H,5,8-9H2,1H3/t11-/m1/s1
InChIKeyKKJGPLOMQAUQFJ-LLVKDONJSA-N
XLogP3.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
CID 155893876
cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169
but-2-ynyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321193
methoxycyclopentane;3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 142418233
(2-cyclobutyloxy-2-oxoethyl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 118246213
(4-methoxycarbonylcyclohexyl) 3-(1-phenylethyl)imidazole-4-carboxylate
CID 174888037
thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321596
5-N-(cyclopropylmethyl)-3-N-methyl-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418016
cyclopropylmethyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321480
cyclohexyl 3-[phenyl(pyridin-2-yl)methyl]imidazole-4-carboxylate
CID 14305256
(2-formylcyclohexen-1-yl) 5-fluoro-3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321569
5-N-(4-hydroxy-4-methylcyclohexyl)-3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 147349873

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The IUPAC name of cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (CID 167321253) is cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.
What is the SMILES notation for cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The canonical SMILES for cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is C[C@H](c1ccccc1)n1nc(F)cc1C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The InChIKey is KKJGPLOMQAUQFJ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11(12-6-3-2-4-7-12)19-14(10-15(17)18-19)16(20)21-13-8-5-9-13/h2-4,6-7,10-11,13H,5,8-9H2,1H3/t11-/m1/s1.
What are the key properties of cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 167321253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).