N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide

C16H25N3O2 — CID 54613716

IUPACN-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C16H25N3O2/c1-5-6-7-17-14(21)10-19-12-8-16(3,4)9-13(20)15(12)11(2)18-19/h5-10H2,1-4H3,(H,17,21)
InChIKeyIFCXPOCBVDYNHT-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.26
Rot. Bonds5

About N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide

N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide (PubChem CID 54613716) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide
PubChem CID54613716
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC NameN-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide
SMILESCCCCNC(=O)Cn1nc(C)c2c1CC(C)(C)CC2=O
InChIInChI=1S/C16H25N3O2/c1-5-6-7-17-14(21)10-19-12-8-16(3,4)9-13(20)15(12)11(2)18-19/h5-10H2,1-4H3,(H,17,21)
InChIKeyIFCXPOCBVDYNHT-UHFFFAOYSA-N
XLogP2.26
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide?
The IUPAC name of N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide (CID 54613716) is N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide.
What is the SMILES notation for N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide?
The canonical SMILES for N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide is CCCCNC(=O)Cn1nc(C)c2c1CC(C)(C)CC2=O.
What is the InChIKey of N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide?
The InChIKey is IFCXPOCBVDYNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-5-6-7-17-14(21)10-19-12-8-16(3,4)9-13(20)15(12)11(2)18-19/h5-10H2,1-4H3,(H,17,21).
What are the key properties of N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide?
N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide has a molecular weight of 291.40 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)acetamide is sourced from PubChem (CID 54613716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).