[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

C13H23N3O3S — CID 128996429

IUPAC[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCCCCS(=O)(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C13H23N3O3S/c1-3-4-5-20(18,19)16-8-12(10-17)13(9-16)11-6-14-15(2)7-11/h6-7,12-13,17H,3-5,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyNZWYYAPDJNLHAK-STQMWFEESA-N
MW301.41 g/mol
LogP0.56
Rot. Bonds6

About [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 128996429) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID128996429
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCCCCS(=O)(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C13H23N3O3S/c1-3-4-5-20(18,19)16-8-12(10-17)13(9-16)11-6-14-15(2)7-11/h6-7,12-13,17H,3-5,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyNZWYYAPDJNLHAK-STQMWFEESA-N
XLogP0.56
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[[(2S)-oxan-2-yl]methylsulfonyl]pyrrolidin-3-yl]methanol
CID 129334972
[(3S,4R)-1-(2-fluoro-4,5-dimethoxyphenyl)sulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 129003242
3,5-difluoro-4-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 129005382
5-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 129003128
[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004048
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004042
[(3S,4R)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 86767710
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidin-3-yl]methanol
CID 128969076
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-quinoxalin-2-ylpyrrolidin-3-yl]methanol
CID 100663483
[(3S,4R)-1-(cyclohexylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120581540
[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120581535
3-[2-[(3S,4R)-3-(hydroxymethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethyl]-4-methyl-1,3-thiazol-2-one
CID 136586189

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 128996429) is [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is CCCCS(=O)(=O)N1C[C@@H](CO)[C@H](c2cnn(C)c2)C1.
What is the InChIKey of [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is NZWYYAPDJNLHAK-STQMWFEESA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-3-4-5-20(18,19)16-8-12(10-17)13(9-16)11-6-14-15(2)7-11/h6-7,12-13,17H,3-5,8-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 301.41 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-butylsulfonyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 128996429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).