[(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone

C17H15F6N3OS — CID 97069686

IUPAC[(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESCc1cc2n(n1)[C@H](C)C[C@@H](C(F)(F)F)N2C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H15F6N3OS/c1-9-7-14-25(13(16(18,19)20)8-10(2)26(14)24-9)15(27)11-3-5-12(6-4-11)28-17(21,22)23/h3-7,10,13H,8H2,1-2H3/t10-,13+/m1/s1
InChIKeyJKJDNNZMDMRFRB-MFKMUULPSA-N
MW423.38 g/mol
LogP5.35
Rot. Bonds2

About [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone

[(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 97069686) has the molecular formula C17H15F6N3OS and a molecular weight of 423.38 g/mol. Its IUPAC name is [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID97069686
Molecular FormulaC17H15F6N3OS
Molecular Weight423.38 g/mol
Exact Mass423.08
IUPAC Name[(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESCc1cc2n(n1)[C@H](C)C[C@@H](C(F)(F)F)N2C(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H15F6N3OS/c1-9-7-14-25(13(16(18,19)20)8-10(2)26(14)24-9)15(27)11-3-5-12(6-4-11)28-17(21,22)23/h3-7,10,13H,8H2,1-2H3/t10-,13+/m1/s1
InChIKeyJKJDNNZMDMRFRB-MFKMUULPSA-N
XLogP5.35
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone with MolForge

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Related Compounds

(3,5-difluorophenyl)-[(5S,7S)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methanone
CID 97005046
4-[2-[(5R,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 97237958
methyl (E)-4-[2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-4-oxobut-2-enoate
CID 154797588
5-[(5R,7S)-2,5-dimethyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]-N,N-diethyl-1-methylpyrazole-3-carboxamide
CID 29091707
[5-cyclopropyl-2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 4775525
(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952240
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
N-[4-[2-methyl-7-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidine-4-carbonyl]phenyl]prop-2-enamide
CID 166405820
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
(2,3-dimethylpiperazin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 120570699
[3-(methylamino)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 119491013
4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione
CID 66083933

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone (CID 97069686) is [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone is Cc1cc2n(n1)[C@H](C)C[C@@H](C(F)(F)F)N2C(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is JKJDNNZMDMRFRB-MFKMUULPSA-N. The full InChI is InChI=1S/C17H15F6N3OS/c1-9-7-14-25(13(16(18,19)20)8-10(2)26(14)24-9)15(27)11-3-5-12(6-4-11)28-17(21,22)23/h3-7,10,13H,8H2,1-2H3/t10-,13+/m1/s1.
What are the key properties of [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
[(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 423.38 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-2,7-dimethyl-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 97069686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).