5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one

C14H21N3O — CID 77450607

IUPAC5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one
SMILESCC(C)c1c2c(nn1C)CCC(=CN(C)C)C2=O
InChIInChI=1S/C14H21N3O/c1-9(2)13-12-11(15-17(13)5)7-6-10(14(12)18)8-16(3)4/h8-9H,6-7H2,1-5H3
InChIKeySJMMCNBANOZJAH-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.12
Rot. Bonds2

About 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one

5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one (PubChem CID 77450607) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one
PubChem CID77450607
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one
SMILESCC(C)c1c2c(nn1C)CCC(=CN(C)C)C2=O
InChIInChI=1S/C14H21N3O/c1-9(2)13-12-11(15-17(13)5)7-6-10(14(12)18)8-16(3)4/h8-9H,6-7H2,1-5H3
InChIKeySJMMCNBANOZJAH-UHFFFAOYSA-N
XLogP2.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.12
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 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one?
The IUPAC name of 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one (CID 77450607) is 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one.
What is the SMILES notation for 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one?
The canonical SMILES for 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one is CC(C)c1c2c(nn1C)CCC(=CN(C)C)C2=O.
What is the InChIKey of 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one?
The InChIKey is SJMMCNBANOZJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-9(2)13-12-11(15-17(13)5)7-6-10(14(12)18)8-16(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one?
5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one has a molecular weight of 247.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylaminomethylidene)-2-methyl-3-propan-2-yl-6,7-dihydroindazol-4-one is sourced from PubChem (CID 77450607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).