1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine

C15H27N5O2S — CID 97392121

IUPAC1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine
SMILESCN1CCN([C@@H]2CCN(S(C)(=O)=O)[C@H]2Cc2cnn(C)c2)CC1
InChIInChI=1S/C15H27N5O2S/c1-17-6-8-19(9-7-17)14-4-5-20(23(3,21)22)15(14)10-13-11-16-18(2)12-13/h11-12,14-15H,4-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyLMKIEXMDXLSHHP-CABCVRRESA-N
MW341.48 g/mol
LogP-0.39
Rot. Bonds4

About 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine

1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine (PubChem CID 97392121) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine
PubChem CID97392121
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine
SMILESCN1CCN([C@@H]2CCN(S(C)(=O)=O)[C@H]2Cc2cnn(C)c2)CC1
InChIInChI=1S/C15H27N5O2S/c1-17-6-8-19(9-7-17)14-4-5-20(23(3,21)22)15(14)10-13-11-16-18(2)12-13/h11-12,14-15H,4-10H2,1-3H3/t14-,15+/m1/s1
InChIKeyLMKIEXMDXLSHHP-CABCVRRESA-N
XLogP-0.39
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-(4-methylpiperazin-1-yl)-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylpyrrolidine-1-carboxamide
CID 97392122
1-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 121407190
4-[(2R,3S)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]morpholine
CID 124817489
(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
CID 97470243
4-[(2R,3S)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine
CID 125192278
(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256262
furan-2-yl-[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 125215138
[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-morpholin-4-ylpyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 97471026
4-[(3-bromo-2-methylcyclopentyl)methyl]-1-methylpyrazole
CID 64910348
[(2S,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 97384245
4-(aminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]piperidine-1-sulfonamide
CID 106018187
3-[(1-methylpyrazol-4-yl)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-1-carboxamide
CID 136511913

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine?
The IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine (CID 97392121) is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine is CN1CCN([C@@H]2CCN(S(C)(=O)=O)[C@H]2Cc2cnn(C)c2)CC1.
What is the InChIKey of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine?
The InChIKey is LMKIEXMDXLSHHP-CABCVRRESA-N. The full InChI is InChI=1S/C15H27N5O2S/c1-17-6-8-19(9-7-17)14-4-5-20(23(3,21)22)15(14)10-13-11-16-18(2)12-13/h11-12,14-15H,4-10H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine?
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine has a molecular weight of 341.48 g/mol, XLogP of -0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine is sourced from PubChem (CID 97392121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).