2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one

C12H17N5O3S — CID 110257196

IUPAC2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one
SMILESCn1cnc(S(=O)(=O)N2CCCC2c2cc(=O)n(C)[nH]2)c1
InChIInChI=1S/C12H17N5O3S/c1-15-7-11(13-8-15)21(19,20)17-5-3-4-10(17)9-6-12(18)16(2)14-9/h6-8,10,14H,3-5H2,1-2H3
InChIKeyMXKALSDVAIYWLI-UHFFFAOYSA-N
MW311.37 g/mol
LogP-0.03
Rot. Bonds3

About 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one

2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one (PubChem CID 110257196) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one
PubChem CID110257196
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one
SMILESCn1cnc(S(=O)(=O)N2CCCC2c2cc(=O)n(C)[nH]2)c1
InChIInChI=1S/C12H17N5O3S/c1-15-7-11(13-8-15)21(19,20)17-5-3-4-10(17)9-6-12(18)16(2)14-9/h6-8,10,14H,3-5H2,1-2H3
InChIKeyMXKALSDVAIYWLI-UHFFFAOYSA-N
XLogP-0.03
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyridin-4-one
CID 95824730
5-methyl-2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-imidazole
CID 124999412
1-methyl-4-[(2S)-2-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]sulfonylimidazole
CID 95824678
2-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-3H-quinazolin-4-one
CID 137209425
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
5-methyl-3-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 110271194
N,2-dimethyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyrimidin-4-amine
CID 124998979
(2S)-1-(1-methylimidazol-4-yl)sulfonyl-2-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 95824716
4-[(4-fluorophenyl)methyl]-2-methyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine
CID 92617111
2-[(2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1,3-benzothiazole
CID 125001964
N,2-dimethyl-6-[(2R)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]pyridine-3-carboxamide
CID 92625334
tert-butyl (2S)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-2-carboxylate
CID 80999314

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one (CID 110257196) is 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one is Cn1cnc(S(=O)(=O)N2CCCC2c2cc(=O)n(C)[nH]2)c1.
What is the InChIKey of 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one?
The InChIKey is MXKALSDVAIYWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-15-7-11(13-8-15)21(19,20)17-5-3-4-10(17)9-6-12(18)16(2)14-9/h6-8,10,14H,3-5H2,1-2H3.
What are the key properties of 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one?
2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one has a molecular weight of 311.37 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-2-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 110257196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).