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

C18H14F3N3O2S — CID 154836753

IUPAC1-(3-methyl-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethane-1,2-dione
SMILESCc1c(C(=O)C(=O)N2CCc3[nH]nc(C(F)(F)F)c3C2)sc2ccccc12
InChIInChI=1S/C18H14F3N3O2S/c1-9-10-4-2-3-5-13(10)27-15(9)14(25)17(26)24-7-6-12-11(8-24)16(23-22-12)18(19,20)21/h2-5H,6-8H2,1H3,(H,22,23)
InChIKeyVQSVYJXQYJMIJM-UHFFFAOYSA-N
MW393.39 g/mol
LogP3.72
Rot. Bonds2

About 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

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 (PubChem CID 154836753) has the molecular formula C18H14F3N3O2S and a molecular weight of 393.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3-methyl-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethane-1,2-dione
PubChem CID154836753
Molecular FormulaC18H14F3N3O2S
Molecular Weight393.39 g/mol
Exact Mass393.08
IUPAC Name1-(3-methyl-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethane-1,2-dione
SMILESCc1c(C(=O)C(=O)N2CCc3[nH]nc(C(F)(F)F)c3C2)sc2ccccc12
InChIInChI=1S/C18H14F3N3O2S/c1-9-10-4-2-3-5-13(10)27-15(9)14(25)17(26)24-7-6-12-11(8-24)16(23-22-12)18(19,20)21/h2-5H,6-8H2,1H3,(H,22,23)
InChIKeyVQSVYJXQYJMIJM-UHFFFAOYSA-N
XLogP3.72
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(5-chlorofuran-2-yl)-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 154833056
[6-[(dimethylamino)methyl]-3-pyridinyl]-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 154842899
(2-pyridin-4-yl-1,3-thiazol-4-yl)-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 167823456
(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
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 166232154
5-methyl-3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 91926999
4-[3-(trifluoromethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]quinazoline
CID 56795520
(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
3-[2-(3-tert-butyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 31134915
(3-hydroxyazetidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 63106231
tert-butyl 3-(trifluoromethyl)-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 50992799
azetidin-1-yl-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
CID 166231920

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C(=O)C(=O)N2CCc3[nH]nc(C(F)(F)F)c3C2)sc2ccccc12.
What is the InChIKey of 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?
The InChIKey is VQSVYJXQYJMIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2S/c1-9-10-4-2-3-5-13(10)27-15(9)14(25)17(26)24-7-6-12-11(8-24)16(23-22-12)18(19,20)21/h2-5H,6-8H2,1H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 393.39 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154836753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).