(5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one

C21H17F3N4O — CID 6538695

IUPAC(5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)/C(=C/Nc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C21H17F3N4O/c1-13-19-17(28(27-13)18-7-2-3-10-25-18)9-8-14(20(19)29)12-26-16-6-4-5-15(11-16)21(22,23)24/h2-7,10-12,26H,8-9H2,1H3/b14-12+
InChIKeyHLJWGGKLGXPORZ-WYMLVPIESA-N
MW398.39 g/mol
LogP4.72
Rot. Bonds3

About (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one

(5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one (PubChem CID 6538695) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one
PubChem CID6538695
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name(5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)/C(=C/Nc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C21H17F3N4O/c1-13-19-17(28(27-13)18-7-2-3-10-25-18)9-8-14(20(19)29)12-26-16-6-4-5-15(11-16)21(22,23)24/h2-7,10-12,26H,8-9H2,1H3/b14-12+
InChIKeyHLJWGGKLGXPORZ-WYMLVPIESA-N
XLogP4.72
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one?
The IUPAC name of (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one (CID 6538695) is (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one?
The canonical SMILES for (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one is Cc1nn(-c2ccccn2)c2c1C(=O)/C(=C/Nc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one?
The InChIKey is HLJWGGKLGXPORZ-WYMLVPIESA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-13-19-17(28(27-13)18-7-2-3-10-25-18)9-8-14(20(19)29)12-26-16-6-4-5-15(11-16)21(22,23)24/h2-7,10-12,26H,8-9H2,1H3/b14-12+.
What are the key properties of (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one?
(5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one has a molecular weight of 398.39 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-methyl-1-pyridin-2-yl-5-[[3-(trifluoromethyl)anilino]methylidene]-6,7-dihydroindazol-4-one is sourced from PubChem (CID 6538695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).