[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide

C12H20N4O3S — CID 125161180

IUPAC[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@H](CS(N)(=O)=O)C1
InChIInChI=1S/C12H20N4O3S/c1-8-11(9(2)15-14-8)5-12(17)16-4-3-10(6-16)7-20(13,18)19/h10H,3-7H2,1-2H3,(H,14,15)(H2,13,18,19)/t10-/m0/s1
InChIKeyCLCIZXJHYHTHLN-JTQLQIEISA-N
MW300.38 g/mol
LogP-0.29
Rot. Bonds4

About [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide

[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide (PubChem CID 125161180) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
PubChem CID125161180
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
SMILESCc1n[nH]c(C)c1CC(=O)N1CC[C@H](CS(N)(=O)=O)C1
InChIInChI=1S/C12H20N4O3S/c1-8-11(9(2)15-14-8)5-12(17)16-4-3-10(6-16)7-20(13,18)19/h10H,3-7H2,1-2H3,(H,14,15)(H2,13,18,19)/t10-/m0/s1
InChIKeyCLCIZXJHYHTHLN-JTQLQIEISA-N
XLogP-0.29
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone
CID 131889726
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 166624279
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146084067
1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 110126473
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 131895050
1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74238007
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3R)-3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 124981044
(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98533468
[1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 138810944
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-ethylpiperidine-2-carboxylic acid
CID 114427118
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]ethanone
CID 110126793
[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide
CID 125161073

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide (CID 125161180) is [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide is Cc1n[nH]c(C)c1CC(=O)N1CC[C@H](CS(N)(=O)=O)C1.
What is the InChIKey of [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is CLCIZXJHYHTHLN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-8-11(9(2)15-14-8)5-12(17)16-4-3-10(6-16)7-20(13,18)19/h10H,3-7H2,1-2H3,(H,14,15)(H2,13,18,19)/t10-/m0/s1.
What are the key properties of [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide?
[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 300.38 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 125161180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).