4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C17H19N3O2 — CID 66953026

IUPAC4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H19N3O2/c1-10-15-13(8-17(2,3)9-14(15)21)20(19-10)12-6-4-11(5-7-12)16(18)22/h4-7H,8-9H2,1-3H3,(H2,18,22)
InChIKeyUGRATPLFRXEJJW-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.43
Rot. Bonds2

About 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66953026) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID66953026
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H19N3O2/c1-10-15-13(8-17(2,3)9-14(15)21)20(19-10)12-6-4-11(5-7-12)16(18)22/h4-7H,8-9H2,1-3H3,(H2,18,22)
InChIKeyUGRATPLFRXEJJW-UHFFFAOYSA-N
XLogP2.43
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66953026) is 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)cc2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is UGRATPLFRXEJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-10-15-13(8-17(2,3)9-14(15)21)20(19-10)12-6-4-11(5-7-12)16(18)22/h4-7H,8-9H2,1-3H3,(H2,18,22).
What are the key properties of 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 297.36 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66953026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).