1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol

C12H20N4O3S — CID 126900428

IUPAC1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(CN2CC(n3cccn3)C2)C1
InChIInChI=1S/C12H20N4O3S/c1-20(18,19)15-6-3-12(17,10-15)9-14-7-11(8-14)16-5-2-4-13-16/h2,4-5,11,17H,3,6-10H2,1H3
InChIKeyZNJBQGPZGUGEHX-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.86
Rot. Bonds4

About 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol

1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol (PubChem CID 126900428) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol
PubChem CID126900428
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(CN2CC(n3cccn3)C2)C1
InChIInChI=1S/C12H20N4O3S/c1-20(18,19)15-6-3-12(17,10-15)9-14-7-11(8-14)16-5-2-4-13-16/h2,4-5,11,17H,3,6-10H2,1H3
InChIKeyZNJBQGPZGUGEHX-UHFFFAOYSA-N
XLogP-0.86
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol (CID 126900428) is 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol is CS(=O)(=O)N1CCC(O)(CN2CC(n3cccn3)C2)C1.
What is the InChIKey of 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol?
The InChIKey is ZNJBQGPZGUGEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-20(18,19)15-6-3-12(17,10-15)9-14-7-11(8-14)16-5-2-4-13-16/h2,4-5,11,17H,3,6-10H2,1H3.
What are the key properties of 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol?
1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol has a molecular weight of 300.38 g/mol, XLogP of -0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 126900428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).