4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole

C13H23N3O2S — CID 125006037

IUPAC4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole
SMILESCCC(CC)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1
InChIInChI=1S/C13H23N3O2S/c1-4-11(5-2)16-7-6-10(9-16)13-12(8-14-15-13)19(3,17)18/h8,10-11H,4-7,9H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyUDIHQIRJEINCIT-JTQLQIEISA-N
MW285.41 g/mol
LogP1.79
Rot. Bonds5

About 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole

4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole (PubChem CID 125006037) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole.

Molecular Properties

Compound Name4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole
PubChem CID125006037
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole
SMILESCCC(CC)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1
InChIInChI=1S/C13H23N3O2S/c1-4-11(5-2)16-7-6-10(9-16)13-12(8-14-15-13)19(3,17)18/h8,10-11H,4-7,9H2,1-3H3,(H,14,15)/t10-/m0/s1
InChIKeyUDIHQIRJEINCIT-JTQLQIEISA-N
XLogP1.79
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole?
The IUPAC name of 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole (CID 125006037) is 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole.
What is the SMILES notation for 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole?
The canonical SMILES for 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole is CCC(CC)N1CC[C@H](c2[nH]ncc2S(C)(=O)=O)C1.
What is the InChIKey of 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole?
The InChIKey is UDIHQIRJEINCIT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-4-11(5-2)16-7-6-10(9-16)13-12(8-14-15-13)19(3,17)18/h8,10-11H,4-7,9H2,1-3H3,(H,14,15)/t10-/m0/s1.
What are the key properties of 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole?
4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole has a molecular weight of 285.41 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole is sourced from PubChem (CID 125006037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).