(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one

C11H15N3O — CID 13303061

IUPAC(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one
SMILESCN(C)/C=C1\CCc2c(cnn2C)C1=O
InChIInChI=1S/C11H15N3O/c1-13(2)7-8-4-5-10-9(11(8)15)6-12-14(10)3/h6-7H,4-5H2,1-3H3/b8-7+
InChIKeyPXXKHPRFFRDLBQ-BQYQJAHWSA-N
MW205.26 g/mol
LogP0.99
Rot. Bonds1

About (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one

(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one (PubChem CID 13303061) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one
PubChem CID13303061
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one
SMILESCN(C)/C=C1\CCc2c(cnn2C)C1=O
InChIInChI=1S/C11H15N3O/c1-13(2)7-8-4-5-10-9(11(8)15)6-12-14(10)3/h6-7H,4-5H2,1-3H3/b8-7+
InChIKeyPXXKHPRFFRDLBQ-BQYQJAHWSA-N
XLogP0.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-(hydroxymethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 13303059
(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one
CID 47213484
(5E)-5-[(4-fluorophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 47037510
(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindol-4-one
CID 12826516
3,6-dimethyl-4,5-dihydropyrazolo[4,5-e]indazole
CID 14128508
5-(1-benzothiophen-3-ylmethylidene)-1-methyl-6,7-dihydroindazol-4-one
CID 71940906
3-[(E)-(1-methyl-4-oxo-6,7-dihydroindazol-5-ylidene)methyl]benzoic acid
CID 91648390
5-[(3-hydroxy-4-nitrophenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 126806005
(5E)-5-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 51098986
5,11-dimethyl-4,5,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraene
CID 14128511
6-(dimethylaminomethylidene)-7,8-dihydroquinolin-5-one
CID 54008411
(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-methyl-6,7-dihydroindazol-4-one
CID 75532252

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The IUPAC name of (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one (CID 13303061) is (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one.
What is the SMILES notation for (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The canonical SMILES for (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one is CN(C)/C=C1\CCc2c(cnn2C)C1=O.
What is the InChIKey of (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one?
The InChIKey is PXXKHPRFFRDLBQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H15N3O/c1-13(2)7-8-4-5-10-9(11(8)15)6-12-14(10)3/h6-7H,4-5H2,1-3H3/b8-7+.
What are the key properties of (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one?
(5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one has a molecular weight of 205.26 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(dimethylaminomethylidene)-1-methyl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 13303061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).