3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C14H17N3O2S — CID 53185522

IUPAC3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1ccc(-c2n[nH]c3c2CN(S(C)(=O)=O)CC3)cc1
InChIInChI=1S/C14H17N3O2S/c1-10-3-5-11(6-4-10)14-12-9-17(20(2,18)19)8-7-13(12)15-16-14/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyCWKVHWCXFZQQBX-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.70
Rot. Bonds2

About 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 53185522) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID53185522
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCc1ccc(-c2n[nH]c3c2CN(S(C)(=O)=O)CC3)cc1
InChIInChI=1S/C14H17N3O2S/c1-10-3-5-11(6-4-10)14-12-9-17(20(2,18)19)8-7-13(12)15-16-14/h3-6H,7-9H2,1-2H3,(H,15,16)
InChIKeyCWKVHWCXFZQQBX-UHFFFAOYSA-N
XLogP1.70
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 53185522) is 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is Cc1ccc(-c2n[nH]c3c2CN(S(C)(=O)=O)CC3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is CWKVHWCXFZQQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-3-5-11(6-4-10)14-12-9-17(20(2,18)19)8-7-13(12)15-16-14/h3-6H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 291.38 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 53185522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).