5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C8H12ClN3O2S — CID 118491777

IUPAC5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1[nH]nc2c1CN(S(=O)(=O)CCl)CC2
InChIInChI=1S/C8H12ClN3O2S/c1-6-7-4-12(15(13,14)5-9)3-2-8(7)11-10-6/h2-5H2,1H3,(H,10,11)
InChIKeyYIJNBRAWKYRMPN-UHFFFAOYSA-N
MW249.72 g/mol
LogP0.60
Rot. Bonds2

About 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 118491777) has the molecular formula C8H12ClN3O2S and a molecular weight of 249.72 g/mol. Its IUPAC name is 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID118491777
Molecular FormulaC8H12ClN3O2S
Molecular Weight249.72 g/mol
Exact Mass249.03
IUPAC Name5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1[nH]nc2c1CN(S(=O)(=O)CCl)CC2
InChIInChI=1S/C8H12ClN3O2S/c1-6-7-4-12(15(13,14)5-9)3-2-8(7)11-10-6/h2-5H2,1H3,(H,10,11)
InChIKeyYIJNBRAWKYRMPN-UHFFFAOYSA-N
XLogP0.60
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 118491777) is 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is Cc1[nH]nc2c1CN(S(=O)(=O)CCl)CC2.
What is the InChIKey of 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is YIJNBRAWKYRMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2S/c1-6-7-4-12(15(13,14)5-9)3-2-8(7)11-10-6/h2-5H2,1H3,(H,10,11).
What are the key properties of 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 249.72 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethylsulfonyl)-3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 118491777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).