[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C13H20N4O3S — CID 167851688

IUPAC[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1[nH]ncc1S(=O)(=O)N1CCC(C(=O)N2CCCC2)C1
InChIInChI=1S/C13H20N4O3S/c1-10-12(8-14-15-10)21(19,20)17-7-4-11(9-17)13(18)16-5-2-3-6-16/h8,11H,2-7,9H2,1H3,(H,14,15)
InChIKeyBVIYDRWPHKQTOW-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.35
Rot. Bonds3

About [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 167851688) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID167851688
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCc1[nH]ncc1S(=O)(=O)N1CCC(C(=O)N2CCCC2)C1
InChIInChI=1S/C13H20N4O3S/c1-10-12(8-14-15-10)21(19,20)17-7-4-11(9-17)13(18)16-5-2-3-6-16/h8,11H,2-7,9H2,1H3,(H,14,15)
InChIKeyBVIYDRWPHKQTOW-UHFFFAOYSA-N
XLogP0.35
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 167851688) is [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is Cc1[nH]ncc1S(=O)(=O)N1CCC(C(=O)N2CCCC2)C1.
What is the InChIKey of [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BVIYDRWPHKQTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-10-12(8-14-15-10)21(19,20)17-7-4-11(9-17)13(18)16-5-2-3-6-16/h8,11H,2-7,9H2,1H3,(H,14,15).
What are the key properties of [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 312.40 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 167851688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).