[(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide

C13H22N4O3S — CID 138024954

IUPAC[(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide
SMILESCCn1cc(CC(=O)N2C[C@@H](CS(N)(=O)=O)[C@H](C)C2)cn1
InChIInChI=1S/C13H22N4O3S/c1-3-17-7-11(5-15-17)4-13(18)16-6-10(2)12(8-16)9-21(14,19)20/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H2,14,19,20)/t10-,12+/m1/s1
InChIKeyZKYRPZHBUBIXKM-PWSUYJOCSA-N
MW314.41 g/mol
LogP-0.17
Rot. Bonds5

About [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide

[(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 138024954) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide
PubChem CID138024954
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name[(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide
SMILESCCn1cc(CC(=O)N2C[C@@H](CS(N)(=O)=O)[C@H](C)C2)cn1
InChIInChI=1S/C13H22N4O3S/c1-3-17-7-11(5-15-17)4-13(18)16-6-10(2)12(8-16)9-21(14,19)20/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H2,14,19,20)/t10-,12+/m1/s1
InChIKeyZKYRPZHBUBIXKM-PWSUYJOCSA-N
XLogP-0.17
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide (CID 138024954) is [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide is CCn1cc(CC(=O)N2C[C@@H](CS(N)(=O)=O)[C@H](C)C2)cn1.
What is the InChIKey of [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZKYRPZHBUBIXKM-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-17-7-11(5-15-17)4-13(18)16-6-10(2)12(8-16)9-21(14,19)20/h5,7,10,12H,3-4,6,8-9H2,1-2H3,(H2,14,19,20)/t10-,12+/m1/s1.
What are the key properties of [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide?
[(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 314.41 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[2-(1-ethylpyrazol-4-yl)acetyl]-4-methylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 138024954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).