(2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

C15H18F3N5O — CID 95621267

IUPAC(2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCc1cc(C)n([C@@H](C)C(=O)N2CCc3[nH]nc(C(F)(F)F)c3C2)n1
InChIInChI=1S/C15H18F3N5O/c1-8-6-9(2)23(21-8)10(3)14(24)22-5-4-12-11(7-22)13(20-19-12)15(16,17)18/h6,10H,4-5,7H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyLMZULLWOEUWRFD-JTQLQIEISA-N
MW341.34 g/mol
LogP2.39
Rot. Bonds2

About (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one

(2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (PubChem CID 95621267) has the molecular formula C15H18F3N5O and a molecular weight of 341.34 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
PubChem CID95621267
Molecular FormulaC15H18F3N5O
Molecular Weight341.34 g/mol
Exact Mass341.15
IUPAC Name(2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one
SMILESCc1cc(C)n([C@@H](C)C(=O)N2CCc3[nH]nc(C(F)(F)F)c3C2)n1
InChIInChI=1S/C15H18F3N5O/c1-8-6-9(2)23(21-8)10(3)14(24)22-5-4-12-11(7-22)13(20-19-12)15(16,17)18/h6,10H,4-5,7H2,1-3H3,(H,19,20)/t10-/m0/s1
InChIKeyLMZULLWOEUWRFD-JTQLQIEISA-N
XLogP2.39
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 97211641
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
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2-(3,5-dimethylpyrazol-1-yl)-1-(2-methyl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)propan-1-one
CID 56877518
4-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]-N-ethylpiperazine-1-carboxamide
CID 56785284
2-(3,5-dimethylpyrazol-1-yl)-1-(3-hydroxypiperidin-1-yl)propan-1-one
CID 110906659
(5-chlorofuran-2-yl)-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 154833056
1-(3-methyl-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethane-1,2-dione
CID 154836753
5-methyl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 91926999
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 74238597
[6-[(dimethylamino)methyl]-3-pyridinyl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 154842899
azetidin-1-yl-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
CID 166231920
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The IUPAC name of (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one (CID 95621267) is (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The canonical SMILES for (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is Cc1cc(C)n([C@@H](C)C(=O)N2CCc3[nH]nc(C(F)(F)F)c3C2)n1.
What is the InChIKey of (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
The InChIKey is LMZULLWOEUWRFD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H18F3N5O/c1-8-6-9(2)23(21-8)10(3)14(24)22-5-4-12-11(7-22)13(20-19-12)15(16,17)18/h6,10H,4-5,7H2,1-3H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one?
(2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one has a molecular weight of 341.34 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethylpyrazol-1-yl)-1-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]propan-1-one is sourced from PubChem (CID 95621267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).