2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile

C9H13N5O2S — CID 163210881

IUPAC2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(n2cc(N)cn2)C1
InChIInChI=1S/C9H13N5O2S/c1-17(15,16)13-6-9(7-13,2-3-10)14-5-8(11)4-12-14/h4-5H,2,6-7,11H2,1H3
InChIKeyIMGRDMBTUAGKNQ-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.65
Rot. Bonds3

About 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile

2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 163210881) has the molecular formula C9H13N5O2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile
PubChem CID163210881
Molecular FormulaC9H13N5O2S
Molecular Weight255.30 g/mol
Exact Mass255.08
IUPAC Name2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CC(CC#N)(n2cc(N)cn2)C1
InChIInChI=1S/C9H13N5O2S/c1-17(15,16)13-6-9(7-13,2-3-10)14-5-8(11)4-12-14/h4-5H,2,6-7,11H2,1H3
InChIKeyIMGRDMBTUAGKNQ-UHFFFAOYSA-N
XLogP-0.65
TPSA105.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile (CID 163210881) is 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile is CS(=O)(=O)N1CC(CC#N)(n2cc(N)cn2)C1.
What is the InChIKey of 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile?
The InChIKey is IMGRDMBTUAGKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2S/c1-17(15,16)13-6-9(7-13,2-3-10)14-5-8(11)4-12-14/h4-5H,2,6-7,11H2,1H3.
What are the key properties of 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile?
2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 255.30 g/mol, XLogP of -0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminopyrazol-1-yl)-1-methylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 163210881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).