3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide

C17H20N4O2 — CID 139212995

IUPAC3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2ncc3c2CC(C)(C)CC3=O)c(N)c1
InChIInChI=1S/C17H20N4O2/c1-17(2)7-14-11(15(22)8-17)9-20-21(14)13-5-4-10(6-12(13)18)16(23)19-3/h4-6,9H,7-8,18H2,1-3H3,(H,19,23)
InChIKeyLASFRLFLNQTNOM-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.97
Rot. Bonds2

About 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide

3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide (PubChem CID 139212995) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide
PubChem CID139212995
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2ncc3c2CC(C)(C)CC3=O)c(N)c1
InChIInChI=1S/C17H20N4O2/c1-17(2)7-14-11(15(22)8-17)9-20-21(14)13-5-4-10(6-12(13)18)16(23)19-3/h4-6,9H,7-8,18H2,1-3H3,(H,19,23)
InChIKeyLASFRLFLNQTNOM-UHFFFAOYSA-N
XLogP1.97
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide?
The IUPAC name of 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide (CID 139212995) is 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide?
The canonical SMILES for 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide is CNC(=O)c1ccc(-n2ncc3c2CC(C)(C)CC3=O)c(N)c1.
What is the InChIKey of 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide?
The InChIKey is LASFRLFLNQTNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-17(2)7-14-11(15(22)8-17)9-20-21(14)13-5-4-10(6-12(13)18)16(23)19-3/h4-6,9H,7-8,18H2,1-3H3,(H,19,23).
What are the key properties of 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide?
3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide has a molecular weight of 312.37 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)-N-methylbenzamide is sourced from PubChem (CID 139212995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).