5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C17H18F3N3O3S — CID 87207543

IUPAC5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)C(C1CO1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C17H18F3N3O3S/c1-27(24,25)16(14-9-26-14)23-7-6-13-12(8-23)15(22-21-13)10-2-4-11(5-3-10)17(18,19)20/h2-5,14,16H,6-9H2,1H3,(H,21,22)
InChIKeyVGOVDICVMAIFGH-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.22
Rot. Bonds4

About 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 87207543) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID87207543
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCS(=O)(=O)C(C1CO1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C17H18F3N3O3S/c1-27(24,25)16(14-9-26-14)23-7-6-13-12(8-23)15(22-21-13)10-2-4-11(5-3-10)17(18,19)20/h2-5,14,16H,6-9H2,1H3,(H,21,22)
InChIKeyVGOVDICVMAIFGH-UHFFFAOYSA-N
XLogP2.22
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 87207543) is 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is CS(=O)(=O)C(C1CO1)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is VGOVDICVMAIFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-27(24,25)16(14-9-26-14)23-7-6-13-12(8-23)15(22-21-13)10-2-4-11(5-3-10)17(18,19)20/h2-5,14,16H,6-9H2,1H3,(H,21,22).
What are the key properties of 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 401.41 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methylsulfonyl(oxiran-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 87207543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).