N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide

C17H19BrN4O2 — CID 162643658

IUPACN-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIInChI=1S/C17H19BrN4O2/c1-9-14-12(24)7-17(3,4)16(18)15(14)22(21-9)13-6-5-11(8-19-13)20-10(2)23/h5-6,8,16H,7H2,1-4H3,(H,20,23)
InChIKeyGBEWKQDDZMWACY-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.58
Rot. Bonds2

About N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide

N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide (PubChem CID 162643658) has the molecular formula C17H19BrN4O2 and a molecular weight of 391.27 g/mol. Its IUPAC name is N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide
PubChem CID162643658
Molecular FormulaC17H19BrN4O2
Molecular Weight391.27 g/mol
Exact Mass390.07
IUPAC NameN-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1
InChIInChI=1S/C17H19BrN4O2/c1-9-14-12(24)7-17(3,4)16(18)15(14)22(21-9)13-6-5-11(8-19-13)20-10(2)23/h5-6,8,16H,7H2,1-4H3,(H,20,23)
InChIKeyGBEWKQDDZMWACY-UHFFFAOYSA-N
XLogP3.58
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3,6,6-trimethyl-1-phenyl-5,7-dihydroindazol-4-one
CID 5121882
8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one
CID 162668581
1-(3,6,6-trimethyl-4-oxo-1-pyridin-2-yl-5,7-dihydroindazol-7-yl)triazole-4-carbaldehyde
CID 101465504
N-(6-pyrazol-1-yl-3-pyridinyl)acetamide
CID 47153389
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1-phenylcyclopropane-1-carboxamide
CID 31908123
N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]acetamide
CID 113014035
cis-(1R,2S)-2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 124623368
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-2-iodobenzamide
CID 31923974
(3R)-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 38418613
3,5-dichloro-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]benzamide
CID 31923949
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]pyridine-2-carboxamide
CID 38420472
1-amino-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119848681

Frequently Asked Questions

What is the IUPAC name of N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide?
The IUPAC name of N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide (CID 162643658) is N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide.
What is the SMILES notation for N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide?
The canonical SMILES for N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide is CC(=O)Nc1ccc(-n2nc(C)c3c2C(Br)C(C)(C)CC3=O)nc1.
What is the InChIKey of N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide?
The InChIKey is GBEWKQDDZMWACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O2/c1-9-14-12(24)7-17(3,4)16(18)15(14)22(21-9)13-6-5-11(8-19-13)20-10(2)23/h5-6,8,16H,7H2,1-4H3,(H,20,23).
What are the key properties of N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide?
N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide has a molecular weight of 391.27 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(7-bromo-3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 162643658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).