(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine

C14H14F3N3 — CID 146457068

IUPAC(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine
SMILESC[C@@H]1NCCc2c1nn(C)c2-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H14F3N3/c1-7-13-9(3-4-18-7)14(20(2)19-13)8-5-10(15)12(17)11(16)6-8/h5-7,18H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyRKIIRKZNVRHCPY-ZETCQYMHSA-N
MW281.28 g/mol
LogP2.71
Rot. Bonds1

About (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine

(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine (PubChem CID 146457068) has the molecular formula C14H14F3N3 and a molecular weight of 281.28 g/mol. Its IUPAC name is (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine
PubChem CID146457068
Molecular FormulaC14H14F3N3
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine
SMILESC[C@@H]1NCCc2c1nn(C)c2-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H14F3N3/c1-7-13-9(3-4-18-7)14(20(2)19-13)8-5-10(15)12(17)11(16)6-8/h5-7,18H,3-4H2,1-2H3/t7-/m0/s1
InChIKeyRKIIRKZNVRHCPY-ZETCQYMHSA-N
XLogP2.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-4,5,6,7-tetrahydro-2H-pyrazolo(4,3-c)pyridine
CID 16671966
MK-1925
CID 44178080
2-Cyclobutyl-3-(4-fluoro-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11312173
(1S,3R)-N-((1-ethyl-5-(5-fluoro-6-methylpyridin-3-yl)-4-methyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45270907
(1S,3R)-3-fluoro-N-((5-(5-fluoro-6-methylpyridin-3-yl)-1-isopropyl-4-methyl-1H-pyrazol-3-yl)methyl)cyclopentanamine
CID 45273531
3-(4-Fluoro-phenyl)-2-isopropyl-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11391654
2-Isopropyl-3-(4-trifluoromethyl-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11393128
2-Cyclopropyl-3-(4-fluoro-phenyl)-2,4,5,6,7,8-hexahydro-1,2,6-triaza-azulene
CID 11414582
3-(4-fluorophenyl)-5-methyl-1-(2-phenylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 44383830
3-(4-Fluorophenyl)-5-methyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
CID 44384655
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-(phenylmethyl)-,hydrochloride
CID 45263015
(1S,3R)-N-((4-chloro-5-(3,5-difluorophenyl)-1-methyl-1H-pyrazol-3-yl)methyl)-3-fluorocyclopentanamine
CID 45267505

Frequently Asked Questions

What is the IUPAC name of (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine?
The IUPAC name of (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine (CID 146457068) is (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine.
What is the SMILES notation for (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine?
The canonical SMILES for (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine is C[C@@H]1NCCc2c1nn(C)c2-c1cc(F)c(F)c(F)c1.
What is the InChIKey of (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine?
The InChIKey is RKIIRKZNVRHCPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14F3N3/c1-7-13-9(3-4-18-7)14(20(2)19-13)8-5-10(15)12(17)11(16)6-8/h5-7,18H,3-4H2,1-2H3/t7-/m0/s1.
What are the key properties of (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine?
(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine has a molecular weight of 281.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine is sourced from PubChem (CID 146457068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).