methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

C12H16FN3O4S — CID 124709941

IUPACmethyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3F)C[C@@H]12
InChIInChI=1S/C12H16FN3O4S/c1-6-10(11(13)15(2)14-6)21(18,19)16-4-7-8(5-16)9(7)12(17)20-3/h7-9H,4-5H2,1-3H3/t7-,8+,9?
InChIKeyQHMDDMYTFSEZRH-JVHMLUBASA-N
MW317.34 g/mol
LogP-0.09
Rot. Bonds3

About methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate

methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 124709941) has the molecular formula C12H16FN3O4S and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
PubChem CID124709941
Molecular FormulaC12H16FN3O4S
Molecular Weight317.34 g/mol
Exact Mass317.08
IUPAC Namemethyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)C1[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3F)C[C@@H]12
InChIInChI=1S/C12H16FN3O4S/c1-6-10(11(13)15(2)14-6)21(18,19)16-4-7-8(5-16)9(7)12(17)20-3/h7-9H,4-5H2,1-3H3/t7-,8+,9?
InChIKeyQHMDDMYTFSEZRH-JVHMLUBASA-N
XLogP-0.09
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 124709941) is methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is COC(=O)C1[C@H]2CN(S(=O)(=O)c3c(C)nn(C)c3F)C[C@@H]12.
What is the InChIKey of methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is QHMDDMYTFSEZRH-JVHMLUBASA-N. The full InChI is InChI=1S/C12H16FN3O4S/c1-6-10(11(13)15(2)14-6)21(18,19)16-4-7-8(5-16)9(7)12(17)20-3/h7-9H,4-5H2,1-3H3/t7-,8+,9?.
What are the key properties of methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 317.34 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-(5-fluoro-1,3-dimethylpyrazol-4-yl)sulfonyl-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 124709941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).