6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one

C18H21N3O — CID 162425615

IUPAC6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one
SMILESCc1ccc(Cn2cc3c(n2)C(=O)C(=CN(C)C)CC3)cc1
InChIInChI=1S/C18H21N3O/c1-13-4-6-14(7-5-13)10-21-12-15-8-9-16(11-20(2)3)18(22)17(15)19-21/h4-7,11-12H,8-10H2,1-3H3
InChIKeyLHQDRRCUYWGIGB-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.81
Rot. Bonds3

About 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one

6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one (PubChem CID 162425615) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one.

Molecular Properties

Compound Name6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one
PubChem CID162425615
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one
SMILESCc1ccc(Cn2cc3c(n2)C(=O)C(=CN(C)C)CC3)cc1
InChIInChI=1S/C18H21N3O/c1-13-4-6-14(7-5-13)10-21-12-15-8-9-16(11-20(2)3)18(22)17(15)19-21/h4-7,11-12H,8-10H2,1-3H3
InChIKeyLHQDRRCUYWGIGB-UHFFFAOYSA-N
XLogP2.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one?
The IUPAC name of 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one (CID 162425615) is 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one.
What is the SMILES notation for 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one?
The canonical SMILES for 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one is Cc1ccc(Cn2cc3c(n2)C(=O)C(=CN(C)C)CC3)cc1.
What is the InChIKey of 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one?
The InChIKey is LHQDRRCUYWGIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-13-4-6-14(7-5-13)10-21-12-15-8-9-16(11-20(2)3)18(22)17(15)19-21/h4-7,11-12H,8-10H2,1-3H3.
What are the key properties of 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one?
6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one has a molecular weight of 295.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylaminomethylidene)-2-[(4-methylphenyl)methyl]-4,5-dihydroindazol-7-one is sourced from PubChem (CID 162425615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).