1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C17H22N4O4S — CID 134698775

IUPAC1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)C[C@@H]1O
InChIInChI=1S/C17H22N4O4S/c1-20(2)26(24,25)11-15-9-21(10-16(15)22)17(23)13-5-3-4-12(6-13)14-7-18-19-8-14/h3-8,15-16,22H,9-11H2,1-2H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyFVGKKQQATZOZRN-HOTGVXAUSA-N
MW378.45 g/mol
LogP0.40
Rot. Bonds5

About 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134698775) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134698775
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)C[C@@H]1O
InChIInChI=1S/C17H22N4O4S/c1-20(2)26(24,25)11-15-9-21(10-16(15)22)17(23)13-5-3-4-12(6-13)14-7-18-19-8-14/h3-8,15-16,22H,9-11H2,1-2H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyFVGKKQQATZOZRN-HOTGVXAUSA-N
XLogP0.40
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698952
(3-methylpiperidin-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 110486725
(4-methylsulfonyl-1,4-diazepan-1-yl)-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 74238732
1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471
1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702776
2-[(2S)-1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-2-yl]acetic acid
CID 126437661
1-[3-(1H-pyrazol-4-yl)phenyl]ethanone
CID 121358272
[3-(1H-pyrazol-4-yl)phenyl]-[(2R)-2-(trifluoromethyl)morpholin-4-yl]methanone
CID 95549395
1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697538
[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 175646218
2-[5-[1-[3-(1H-pyrazol-4-yl)benzoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119066861
1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135095874

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134698775) is 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(-c3cn[nH]c3)c2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is FVGKKQQATZOZRN-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-20(2)26(24,25)11-15-9-21(10-16(15)22)17(23)13-5-3-4-12(6-13)14-7-18-19-8-14/h3-8,15-16,22H,9-11H2,1-2H3,(H,18,19)/t15-,16-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134698775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).