5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C15H18F3N3O2S — CID 123850426

IUPAC5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCC1C=C(c2n[nH]c3c2CN(S(C)(=O)=O)CC3)C=CC1C(F)(F)F
InChIInChI=1S/C15H18F3N3O2S/c1-9-7-10(3-4-12(9)15(16,17)18)14-11-8-21(24(2,22)23)6-5-13(11)19-20-14/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyOWCQMAOLTWUXAZ-UHFFFAOYSA-N
MW361.39 g/mol
LogP2.50
Rot. Bonds2

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

5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 123850426) has the molecular formula C15H18F3N3O2S and a molecular weight of 361.39 g/mol. Its IUPAC name is 5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID123850426
Molecular FormulaC15H18F3N3O2S
Molecular Weight361.39 g/mol
Exact Mass361.11
IUPAC Name5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESCC1C=C(c2n[nH]c3c2CN(S(C)(=O)=O)CC3)C=CC1C(F)(F)F
InChIInChI=1S/C15H18F3N3O2S/c1-9-7-10(3-4-12(9)15(16,17)18)14-11-8-21(24(2,22)23)6-5-13(11)19-20-14/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,19,20)
InChIKeyOWCQMAOLTWUXAZ-UHFFFAOYSA-N
XLogP2.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Fluorophenyl)-5-methylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 53185497
5-Ethylsulfonyl-3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 53185498
3-(4-fluorophenyl)-N,N-dimethyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-sulfonamide
CID 53185501
5-methanesulfonyl-3-(4-trifluoromethyl-phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 12072030
Sdccgsbi-0659056.P001
CID 53185522
3-Phenyl-5-propylsulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 53185478
5-(methylsulfonyl)-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 53185479
5-(ethylsulfonyl)-3-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 53185523
5-(ethylsulfonyl)-3-[2-methyl-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 31162343
3-(2-fluorophenyl)-N,N-dimethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-sulfonamide
CID 42196202
5-Cyclopropylsulfonyl-3-(4-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 53185500
4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-(methylsulfonyl)piperidine
CID 71836803

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 123850426) is 5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is CC1C=C(c2n[nH]c3c2CN(S(C)(=O)=O)CC3)C=CC1C(F)(F)F.
What is the InChIKey of 5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is OWCQMAOLTWUXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O2S/c1-9-7-10(3-4-12(9)15(16,17)18)14-11-8-21(24(2,22)23)6-5-13(11)19-20-14/h3-4,7,9,12H,5-6,8H2,1-2H3,(H,19,20).
What are the key properties of 5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 361.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-[3-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 123850426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).