(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol

C13H19N5O3S — CID 97470243

IUPAC(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCn1cnc(S(=O)(=O)N2CC[C@@H](O)[C@@H]2Cc2cnn(C)c2)c1
InChIInChI=1S/C13H19N5O3S/c1-16-8-13(14-9-16)22(20,21)18-4-3-12(19)11(18)5-10-6-15-17(2)7-10/h6-9,11-12,19H,3-5H2,1-2H3/t11-,12+/m0/s1
InChIKeyXWFVRJFVENEMCR-NWDGAFQWSA-N
MW325.39 g/mol
LogP-0.48
Rot. Bonds4

About (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol

(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol (PubChem CID 97470243) has the molecular formula C13H19N5O3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
PubChem CID97470243
Molecular FormulaC13H19N5O3S
Molecular Weight325.39 g/mol
Exact Mass325.12
IUPAC Name(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol
SMILESCn1cnc(S(=O)(=O)N2CC[C@@H](O)[C@@H]2Cc2cnn(C)c2)c1
InChIInChI=1S/C13H19N5O3S/c1-16-8-13(14-9-16)22(20,21)18-4-3-12(19)11(18)5-10-6-15-17(2)7-10/h6-9,11-12,19H,3-5H2,1-2H3/t11-,12+/m0/s1
InChIKeyXWFVRJFVENEMCR-NWDGAFQWSA-N
XLogP-0.48
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylethanone
CID 124821384
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
1-[(2R,3R)-3-hydroxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 124820529
1-(1-methylimidazol-4-yl)sulfonyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 71997276
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-methylsulfonylpyrrolidin-3-yl]piperazine
CID 97392121
2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80671908
2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
(3aR,7aR)-1-(1-methylimidazol-4-yl)sulfonyl-4-(2-methylpropyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460711
ethyl 1-(1-methylimidazol-4-yl)sulfonylpiperidine-2-carboxylate
CID 20958581
4-bromo-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80673248
(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidin-3-ol
CID 97470239
2-methyl-N-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]propan-1-amine
CID 63879798

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol (CID 97470243) is (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol is Cn1cnc(S(=O)(=O)N2CC[C@@H](O)[C@@H]2Cc2cnn(C)c2)c1.
What is the InChIKey of (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
The InChIKey is XWFVRJFVENEMCR-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H19N5O3S/c1-16-8-13(14-9-16)22(20,21)18-4-3-12(19)11(18)5-10-6-15-17(2)7-10/h6-9,11-12,19H,3-5H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol?
(2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol has a molecular weight of 325.39 g/mol, XLogP of -0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-(1-methylimidazol-4-yl)sulfonyl-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 97470243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).