(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one

C15H24N4OS — CID 129341535

IUPAC(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](CN[C@H]3CCSC3)CC(=O)N2C)cnn1C
InChIInChI=1S/C15H24N4OS/c1-10-13(8-17-19(10)3)15-11(6-14(20)18(15)2)7-16-12-4-5-21-9-12/h8,11-12,15-16H,4-7,9H2,1-3H3/t11-,12-,15+/m0/s1
InChIKeyYZROCNGBFTVMIY-SLEUVZQESA-N
MW308.45 g/mol
LogP1.34
Rot. Bonds4

About (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one

(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one (PubChem CID 129341535) has the molecular formula C15H24N4OS and a molecular weight of 308.45 g/mol. Its IUPAC name is (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one
PubChem CID129341535
Molecular FormulaC15H24N4OS
Molecular Weight308.45 g/mol
Exact Mass308.17
IUPAC Name(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one
SMILESCc1c([C@H]2[C@H](CN[C@H]3CCSC3)CC(=O)N2C)cnn1C
InChIInChI=1S/C15H24N4OS/c1-10-13(8-17-19(10)3)15-11(6-14(20)18(15)2)7-16-12-4-5-21-9-12/h8,11-12,15-16H,4-7,9H2,1-3H3/t11-,12-,15+/m0/s1
InChIKeyYZROCNGBFTVMIY-SLEUVZQESA-N
XLogP1.34
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one (CID 129341535) is (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one is Cc1c([C@H]2[C@H](CN[C@H]3CCSC3)CC(=O)N2C)cnn1C.
What is the InChIKey of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one?
The InChIKey is YZROCNGBFTVMIY-SLEUVZQESA-N. The full InChI is InChI=1S/C15H24N4OS/c1-10-13(8-17-19(10)3)15-11(6-14(20)18(15)2)7-16-12-4-5-21-9-12/h8,11-12,15-16H,4-7,9H2,1-3H3/t11-,12-,15+/m0/s1.
What are the key properties of (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one?
(4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one has a molecular weight of 308.45 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-[[[(3S)-thiolan-3-yl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 129341535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).