N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

C15H27N5O3S — CID 91911016

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n1
InChIInChI=1S/C15H27N5O3S/c1-11-6-12(2)20(17-11)10-15(21)16-14-9-19(24(5,22)23)8-13(14)7-18(3)4/h6,13-14H,7-10H2,1-5H3,(H,16,21)/t13-,14-/m1/s1
InChIKeyCBSVMOXFLLRYQS-ZIAGYGMSSA-N
MW357.48 g/mol
LogP-0.56
Rot. Bonds6

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 91911016) has the molecular formula C15H27N5O3S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
PubChem CID91911016
Molecular FormulaC15H27N5O3S
Molecular Weight357.48 g/mol
Exact Mass357.18
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n1
InChIInChI=1S/C15H27N5O3S/c1-11-6-12(2)20(17-11)10-15(21)16-14-9-19(24(5,22)23)8-13(14)7-18(3)4/h6,13-14H,7-10H2,1-5H3,(H,16,21)/t13-,14-/m1/s1
InChIKeyCBSVMOXFLLRYQS-ZIAGYGMSSA-N
XLogP-0.56
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide (CID 91911016) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is Cc1cc(C)n(CC(=O)N[C@@H]2CN(S(C)(=O)=O)C[C@H]2CN(C)C)n1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
The InChIKey is CBSVMOXFLLRYQS-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H27N5O3S/c1-11-6-12(2)20(17-11)10-15(21)16-14-9-19(24(5,22)23)8-13(14)7-18(3)4/h6,13-14H,7-10H2,1-5H3,(H,16,21)/t13-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 357.48 g/mol, XLogP of -0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 91911016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).