3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C17H18F3N3OS — CID 42197453

IUPAC3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCSCCC(=O)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C17H18F3N3OS/c1-25-9-7-15(24)23-8-6-14-13(10-23)16(22-21-14)11-2-4-12(5-3-11)17(18,19)20/h2-5H,6-10H2,1H3,(H,21,22)
InChIKeyMTWUDNVAKMXNAV-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.73
Rot. Bonds4

About 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 42197453) has the molecular formula C17H18F3N3OS and a molecular weight of 369.41 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
PubChem CID42197453
Molecular FormulaC17H18F3N3OS
Molecular Weight369.41 g/mol
Exact Mass369.11
IUPAC Name3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCSCCC(=O)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1
InChIInChI=1S/C17H18F3N3OS/c1-25-9-7-15(24)23-8-6-14-13(10-23)16(22-21-14)11-2-4-12(5-3-11)17(18,19)20/h2-5H,6-10H2,1H3,(H,21,22)
InChIKeyMTWUDNVAKMXNAV-UHFFFAOYSA-N
XLogP3.73
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenyl-1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)ethanone
CID 7694329
(3R)-3-amino-4-(2,5-difluorophenyl)-1-{3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
CID 23645917
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645918
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(1,1,2,2,2-pentafluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645925
1-(3-(4-Fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one
CID 57076369
1-(3-Phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
CID 7694334
Cyclohex-3-en-1-yl-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 45223381
Methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
CID 45249974
2-(dimethylamino)-1-[3-(4-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-ethanone
CID 53185492
1-Ethyl-3-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carbonyl]-6-methylpyridin-2-one
CID 56758139
N~1~-[2-oxo-2-(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethyl]acetamide
CID 53185457
1-{3-Phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}-2-(thiophen-2-YL)ethan-1-one
CID 53185459

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 42197453) is 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is CSCCC(=O)N1CCc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2C1.
What is the InChIKey of 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The InChIKey is MTWUDNVAKMXNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3OS/c1-25-9-7-15(24)23-8-6-14-13(10-23)16(22-21-14)11-2-4-12(5-3-11)17(18,19)20/h2-5H,6-10H2,1H3,(H,21,22).
What are the key properties of 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 369.41 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[3-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 42197453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).