5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one

C27H22F3N5O2 — CID 118517947

IUPAC5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESO=C1c2cn(-c3cccnc3)nc2CCN1C/C(=N/OCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)21-10-8-20(9-11-21)25(33-37-18-19-5-2-1-3-6-19)17-34-14-12-24-23(26(34)36)16-35(32-24)22-7-4-13-31-15-22/h1-11,13,15-16H,12,14,17-18H2/b33-25-
InChIKeyYMCUNYILTCODBI-IVQJCJPDSA-N
MW505.50 g/mol
LogP4.91
Rot. Bonds7

About 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one

5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one (PubChem CID 118517947) has the molecular formula C27H22F3N5O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one
PubChem CID118517947
Molecular FormulaC27H22F3N5O2
Molecular Weight505.50 g/mol
Exact Mass505.17
IUPAC Name5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one
SMILESO=C1c2cn(-c3cccnc3)nc2CCN1C/C(=N/OCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H22F3N5O2/c28-27(29,30)21-10-8-20(9-11-21)25(33-37-18-19-5-2-1-3-6-19)17-34-14-12-24-23(26(34)36)16-35(32-24)22-7-4-13-31-15-22/h1-11,13,15-16H,12,14,17-18H2/b33-25-
InChIKeyYMCUNYILTCODBI-IVQJCJPDSA-N
XLogP4.91
TPSA72.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one (CID 118517947) is 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one is O=C1c2cn(-c3cccnc3)nc2CCN1C/C(=N/OCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one?
The InChIKey is YMCUNYILTCODBI-IVQJCJPDSA-N. The full InChI is InChI=1S/C27H22F3N5O2/c28-27(29,30)21-10-8-20(9-11-21)25(33-37-18-19-5-2-1-3-6-19)17-34-14-12-24-23(26(34)36)16-35(32-24)22-7-4-13-31-15-22/h1-11,13,15-16H,12,14,17-18H2/b33-25-.
What are the key properties of 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one?
5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one has a molecular weight of 505.50 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-phenylmethoxyimino-2-[4-(trifluoromethyl)phenyl]ethyl]-2-pyridin-3-yl-6,7-dihydropyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 118517947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).