[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone

C21H19F3N7O+ — CID 170521861

IUPAC[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1c2cccnn2n[n+]1C
InChIInChI=1S/C21H19F3N7O/c1-11-18-13(19(28(2)26-18)12-9-14(22)17(24)15(23)10-12)6-8-30(11)21(32)20-16-5-4-7-25-31(16)27-29(20)3/h4-5,7,9-11H,6,8H2,1-3H3/q+1/t11-/m0/s1
InChIKeyJQBWLFRLTGUMJG-NSHDSACASA-N
MW442.43 g/mol
LogP2.13
Rot. Bonds2

About [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone

[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone (PubChem CID 170521861) has the molecular formula C21H19F3N7O+ and a molecular weight of 442.43 g/mol. Its IUPAC name is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone.

Molecular Properties

Compound Name[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone
PubChem CID170521861
Molecular FormulaC21H19F3N7O+
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1c2cccnn2n[n+]1C
InChIInChI=1S/C21H19F3N7O/c1-11-18-13(19(28(2)26-18)12-9-14(22)17(24)15(23)10-12)6-8-30(11)21(32)20-16-5-4-7-25-31(16)27-29(20)3/h4-5,7,9-11H,6,8H2,1-3H3/q+1/t11-/m0/s1
InChIKeyJQBWLFRLTGUMJG-NSHDSACASA-N
XLogP2.13
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(7R)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
CID 146456707
[2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-8-ylmethanone
CID 146457069
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methoxy-4-pyridinyl)methanone
CID 146457565
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(7-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 146457447
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxy-3-pyridinyl)methanone
CID 146456854
(4-bromoquinolin-6-yl)-[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
CID 146457013
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 146457779
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1-methylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 146456791
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(6-methoxy-2-methyl-3-pyridinyl)methanone
CID 146457832
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(8-fluoroquinazolin-4-yl)methanone
CID 146456515
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1-fluorocyclopropyl)-1-methylpyrazol-4-yl]methanone
CID 146456542
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-[3-(1H-pyrazol-4-yl)phenyl]methanone
CID 146456931

Frequently Asked Questions

What is the IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone?
The IUPAC name of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone (CID 170521861) is [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone.
What is the SMILES notation for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone?
The canonical SMILES for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone is C[C@H]1c2nn(C)c(-c3cc(F)c(F)c(F)c3)c2CCN1C(=O)c1c2cccnn2n[n+]1C.
What is the InChIKey of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone?
The InChIKey is JQBWLFRLTGUMJG-NSHDSACASA-N. The full InChI is InChI=1S/C21H19F3N7O/c1-11-18-13(19(28(2)26-18)12-9-14(22)17(24)15(23)10-12)6-8-30(11)21(32)20-16-5-4-7-25-31(16)27-29(20)3/h4-5,7,9-11H,6,8H2,1-3H3/q+1/t11-/m0/s1.
What are the key properties of [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone?
[(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone has a molecular weight of 442.43 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-2,7-dimethyl-3-(3,4,5-trifluorophenyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(2-methyltriazolo[1,5-b]pyridazin-2-ium-3-yl)methanone is sourced from PubChem (CID 170521861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).