3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

C17H21N3O — CID 30327167

IUPAC3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCc1cccc(Nc2n[nH]c3c2C(=O)CC(C)(C)C3)c1C
InChIInChI=1S/C17H21N3O/c1-10-6-5-7-12(11(10)2)18-16-15-13(19-20-16)8-17(3,4)9-14(15)21/h5-7H,8-9H2,1-4H3,(H2,18,19,20)
InChIKeyNPFVYZPIQOKCJY-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.93
Rot. Bonds2

About 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (PubChem CID 30327167) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
PubChem CID30327167
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCc1cccc(Nc2n[nH]c3c2C(=O)CC(C)(C)C3)c1C
InChIInChI=1S/C17H21N3O/c1-10-6-5-7-12(11(10)2)18-16-15-13(19-20-16)8-17(3,4)9-14(15)21/h5-7H,8-9H2,1-4H3,(H2,18,19,20)
InChIKeyNPFVYZPIQOKCJY-UHFFFAOYSA-N
XLogP3.93
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The IUPAC name of 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (CID 30327167) is 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.
What is the SMILES notation for 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The canonical SMILES for 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is Cc1cccc(Nc2n[nH]c3c2C(=O)CC(C)(C)C3)c1C.
What is the InChIKey of 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The InChIKey is NPFVYZPIQOKCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-10-6-5-7-12(11(10)2)18-16-15-13(19-20-16)8-17(3,4)9-14(15)21/h5-7H,8-9H2,1-4H3,(H2,18,19,20).
What are the key properties of 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one has a molecular weight of 283.38 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylanilino)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is sourced from PubChem (CID 30327167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).