1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one

C21H26N2O2 — CID 130220512

IUPAC1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCC(C)(C)C(=O)c1ccc(-n2ncc3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C21H26N2O2/c1-6-21(4,5)19(25)14-7-9-15(10-8-14)23-17-11-20(2,3)12-18(24)16(17)13-22-23/h7-10,13H,6,11-12H2,1-5H3
InChIKeyDCRNMZRIHXTBFN-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.65
Rot. Bonds4

About 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one

1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one (PubChem CID 130220512) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one
PubChem CID130220512
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one
SMILESCCC(C)(C)C(=O)c1ccc(-n2ncc3c2CC(C)(C)CC3=O)cc1
InChIInChI=1S/C21H26N2O2/c1-6-21(4,5)19(25)14-7-9-15(10-8-14)23-17-11-20(2,3)12-18(24)16(17)13-22-23/h7-10,13H,6,11-12H2,1-5H3
InChIKeyDCRNMZRIHXTBFN-UHFFFAOYSA-N
XLogP4.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one?
The IUPAC name of 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one (CID 130220512) is 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one is CCC(C)(C)C(=O)c1ccc(-n2ncc3c2CC(C)(C)CC3=O)cc1.
What is the InChIKey of 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one?
The InChIKey is DCRNMZRIHXTBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-6-21(4,5)19(25)14-7-9-15(10-8-14)23-17-11-20(2,3)12-18(24)16(17)13-22-23/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one?
1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one has a molecular weight of 338.45 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylbutanoyl)phenyl]-6,6-dimethyl-5,7-dihydroindazol-4-one is sourced from PubChem (CID 130220512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).