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

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

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Related Compounds

5-fluoro-1,3-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazole
CID 155881756
N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylazetidin-3-amine
CID 91812382
(1S,2S,6R,7R)-4-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-azatricyclo[5.2.1.02,6]decane
CID 56902731
(3S,4S)-4-(dimethylamino)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-ol
CID 125419860
2-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 121184119
methyl 1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 4990872
(3S,4S)-4-(trifluoromethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120961700
(3R)-3,5-dimethyl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-3,6-dihydro-2H-pyridine
CID 164631248
methyl 3-(2-aminoethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071449
methyl 3-[3-(methylamino)propyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 115071461
4-(2-methoxyethoxy)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 91918299
N-[(3S,4R)-4-propan-2-yl-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]methanesulfonamide
CID 70742820

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).