[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone

C18H29N5O4S — CID 126417127

IUPAC[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cn[nH]c2[C@@H]2CCN(S(=O)(=O)N3CCCC3)C2)C[C@@H](C)O1
InChIInChI=1S/C18H29N5O4S/c1-13-10-21(11-14(2)27-13)18(24)16-9-19-20-17(16)15-5-8-23(12-15)28(25,26)22-6-3-4-7-22/h9,13-15H,3-8,10-12H2,1-2H3,(H,19,20)/t13-,14-,15-/m1/s1
InChIKeyCXLIFELNAYVQEM-RBSFLKMASA-N
MW411.53 g/mol
LogP0.79
Rot. Bonds4

About [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone

[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone (PubChem CID 126417127) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
PubChem CID126417127
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC Name[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cn[nH]c2[C@@H]2CCN(S(=O)(=O)N3CCCC3)C2)C[C@@H](C)O1
InChIInChI=1S/C18H29N5O4S/c1-13-10-21(11-14(2)27-13)18(24)16-9-19-20-17(16)15-5-8-23(12-15)28(25,26)22-6-3-4-7-22/h9,13-15H,3-8,10-12H2,1-2H3,(H,19,20)/t13-,14-,15-/m1/s1
InChIKeyCXLIFELNAYVQEM-RBSFLKMASA-N
XLogP0.79
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone with MolForge

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Related Compounds

cyclohexyl-[4-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 92584391
cyclohexyl-[4-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 92584390
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl]methanone
CID 129478229
1-[4-[4-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethanone
CID 92584406
[5-(1-benzylpiperidin-4-yl)-1H-pyrazol-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 92584441
1-[4-[4-(2,6-dimethylmorpholine-4-carbonyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 110236654
[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 124982796
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 124983801
(2,6-dimethylmorpholin-4-yl)-[5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 110236637
1-[4-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 92584402
(5-amino-1H-pyrazol-4-yl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959820
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 92584451

Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone (CID 126417127) is [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone is C[C@@H]1CN(C(=O)c2cn[nH]c2[C@@H]2CCN(S(=O)(=O)N3CCCC3)C2)C[C@@H](C)O1.
What is the InChIKey of [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone?
The InChIKey is CXLIFELNAYVQEM-RBSFLKMASA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-13-10-21(11-14(2)27-13)18(24)16-9-19-20-17(16)15-5-8-23(12-15)28(25,26)22-6-3-4-7-22/h9,13-15H,3-8,10-12H2,1-2H3,(H,19,20)/t13-,14-,15-/m1/s1.
What are the key properties of [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone?
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone has a molecular weight of 411.53 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-2,6-dimethylmorpholin-4-yl]-[5-[(3R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 126417127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).