4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole

C14H21N5O3S — CID 97470268

IUPAC4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole
SMILESCO[C@@H]1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C14H21N5O3S/c1-17-9-14(15-10-17)23(20,21)19-5-4-13(22-3)12(19)6-11-7-16-18(2)8-11/h7-10,12-13H,4-6H2,1-3H3/t12-,13+/m0/s1
InChIKeyVARSMZWOYGAFTR-QWHCGFSZSA-N
MW339.42 g/mol
LogP0.17
Rot. Bonds5

About 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole

4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole (PubChem CID 97470268) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole
PubChem CID97470268
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC Name4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole
SMILESCO[C@@H]1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C14H21N5O3S/c1-17-9-14(15-10-17)23(20,21)19-5-4-13(22-3)12(19)6-11-7-16-18(2)8-11/h7-10,12-13H,4-6H2,1-3H3/t12-,13+/m0/s1
InChIKeyVARSMZWOYGAFTR-QWHCGFSZSA-N
XLogP0.17
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole?
The IUPAC name of 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole (CID 97470268) is 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole.
What is the SMILES notation for 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole?
The canonical SMILES for 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole is CO[C@@H]1CCN(S(=O)(=O)c2cn(C)cn2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole?
The InChIKey is VARSMZWOYGAFTR-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-17-9-14(15-10-17)23(20,21)19-5-4-13(22-3)12(19)6-11-7-16-18(2)8-11/h7-10,12-13H,4-6H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole?
4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole has a molecular weight of 339.42 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R)-3-methoxy-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]methyl]-1-methylpyrazole is sourced from PubChem (CID 97470268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).