4-(4-methylsulfonylpyrazol-1-yl)azepane

C10H17N3O2S — CID 165477573

IUPAC4-(4-methylsulfonylpyrazol-1-yl)azepane
SMILESCS(=O)(=O)c1cnn(C2CCCNCC2)c1
InChIInChI=1S/C10H17N3O2S/c1-16(14,15)10-7-12-13(8-10)9-3-2-5-11-6-4-9/h7-9,11H,2-6H2,1H3
InChIKeyXXVCNRKSLYOVRA-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.60
Rot. Bonds2

About 4-(4-methylsulfonylpyrazol-1-yl)azepane

4-(4-methylsulfonylpyrazol-1-yl)azepane (PubChem CID 165477573) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-(4-methylsulfonylpyrazol-1-yl)azepane.

Molecular Properties

Compound Name4-(4-methylsulfonylpyrazol-1-yl)azepane
PubChem CID165477573
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name4-(4-methylsulfonylpyrazol-1-yl)azepane
SMILESCS(=O)(=O)c1cnn(C2CCCNCC2)c1
InChIInChI=1S/C10H17N3O2S/c1-16(14,15)10-7-12-13(8-10)9-3-2-5-11-6-4-9/h7-9,11H,2-6H2,1H3
InChIKeyXXVCNRKSLYOVRA-UHFFFAOYSA-N
XLogP0.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylpyrazol-1-yl)azepane?
The IUPAC name of 4-(4-methylsulfonylpyrazol-1-yl)azepane (CID 165477573) is 4-(4-methylsulfonylpyrazol-1-yl)azepane.
What is the SMILES notation for 4-(4-methylsulfonylpyrazol-1-yl)azepane?
The canonical SMILES for 4-(4-methylsulfonylpyrazol-1-yl)azepane is CS(=O)(=O)c1cnn(C2CCCNCC2)c1.
What is the InChIKey of 4-(4-methylsulfonylpyrazol-1-yl)azepane?
The InChIKey is XXVCNRKSLYOVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-16(14,15)10-7-12-13(8-10)9-3-2-5-11-6-4-9/h7-9,11H,2-6H2,1H3.
What are the key properties of 4-(4-methylsulfonylpyrazol-1-yl)azepane?
4-(4-methylsulfonylpyrazol-1-yl)azepane has a molecular weight of 243.33 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylpyrazol-1-yl)azepane is sourced from PubChem (CID 165477573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).