thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

C15H15FN2O2S — CID 167321596

IUPACthietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESC[C@H](c1ccccc1)n1ncc(F)c1C(=O)OC1CSC1
InChIInChI=1S/C15H15FN2O2S/c1-10(11-5-3-2-4-6-11)18-14(13(16)7-17-18)15(19)20-12-8-21-9-12/h2-7,10,12H,8-9H2,1H3/t10-/m1/s1
InChIKeySMNNFIKVYZQUNL-SNVBAGLBSA-N
MW306.36 g/mol
LogP2.90
Rot. Bonds4

About thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate

thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (PubChem CID 167321596) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Namethietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
PubChem CID167321596
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC Namethietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
SMILESC[C@H](c1ccccc1)n1ncc(F)c1C(=O)OC1CSC1
InChIInChI=1S/C15H15FN2O2S/c1-10(11-5-3-2-4-6-11)18-14(13(16)7-17-18)15(19)20-12-8-21-9-12/h2-7,10,12H,8-9H2,1H3/t10-/m1/s1
InChIKeySMNNFIKVYZQUNL-SNVBAGLBSA-N
XLogP2.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561
(1-methoxycarbonylcyclohexyl) 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321363
2,2,2-triethoxy-1-[4-fluoro-1-[(1R)-1-phenylethyl]pyrazol-5-yl]ethanone
CID 167321200
cyclopropyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321169
cyclobutyl 3-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321253
(2-methoxycarbonylcyclohexen-1-yl) 4-chloro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321286
4-fluoro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 58356341
methyl 2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436740
thietan-3-yl 2-methylquinoline-4-carboxylate
CID 167776561
3-fluoro-1-(1-phenylethyl)pyrazole-5-carboxylic acid
CID 155893876
methoxycyclopentane;3-N-methyl-1-(1-phenylethyl)pyrazole-3,5-dicarboxamide
CID 142418233
cyclopropylmethyl 3-[(1R)-1-phenylethyl]triazole-4-carboxylate
CID 167321480

Frequently Asked Questions

What is the IUPAC name of thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The IUPAC name of thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate (CID 167321596) is thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate.
What is the SMILES notation for thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The canonical SMILES for thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is C[C@H](c1ccccc1)n1ncc(F)c1C(=O)OC1CSC1.
What is the InChIKey of thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
The InChIKey is SMNNFIKVYZQUNL-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-10(11-5-3-2-4-6-11)18-14(13(16)7-17-18)15(19)20-12-8-21-9-12/h2-7,10,12H,8-9H2,1H3/t10-/m1/s1.
What are the key properties of thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate?
thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thietan-3-yl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate is sourced from PubChem (CID 167321596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).