8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one

C15H17BrN4O — CID 162668581

IUPAC8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)NCC(C)(C)C2Br
InChIInChI=1S/C15H17BrN4O/c1-9-11-12(13(16)15(2,3)8-18-14(11)21)20(19-9)10-6-4-5-7-17-10/h4-7,13H,8H2,1-3H3,(H,18,21)
InChIKeyITBMILFXWRILTC-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.78
Rot. Bonds1

About 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one

8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one (PubChem CID 162668581) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one.

Molecular Properties

Compound Name8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one
PubChem CID162668581
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one
SMILESCc1nn(-c2ccccn2)c2c1C(=O)NCC(C)(C)C2Br
InChIInChI=1S/C15H17BrN4O/c1-9-11-12(13(16)15(2,3)8-18-14(11)21)20(19-9)10-6-4-5-7-17-10/h4-7,13H,8H2,1-3H3,(H,18,21)
InChIKeyITBMILFXWRILTC-UHFFFAOYSA-N
XLogP2.78
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-Dimethyl-1H-pyrazol-1-YL)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 53156817
3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-4H-pyrazolo[4,5-b]azepin-5-one
CID 12982429
N-[(3,5-Difluorophenyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-1-YL)pyridine-3-carboxamide
CID 32085593
N-[(3,5-difluorophenyl)methyl]-6-(3,4,5-trimethyl-1H-pyrazol-1-yl)pyridine-3-carboxamide
CID 49665816
N-Cyclopentyl-6-(3-methyl-1H-pyrazol-1-YL)pyridine-3-carboxamide
CID 53014459
N-[(2,4-Difluorophenyl)methyl]-6-(3,5-dimethyl-1H-pyrazol-1-YL)pyridine-3-carboxamide
CID 53156823
3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one
CID 162644351
6-(3,5-Dimethyl-1H-pyrazol-1-YL)-N-ethylnicotinamide
CID 38018717
N-Cyclohexyl-6-(3,5-dimethyl-1H-pyrazol-1-YL)pyridine-3-carboxamide
CID 39884752
6-(3,5-Dimethyl-1H-pyrazol-1-YL)-N-(prop-2-EN-1-YL)pyridine-3-carboxamide
CID 39892830
N-Cyclopentyl-6-(3,5-dimethyl-1H-pyrazol-1-YL)pyridine-3-carboxamide
CID 39896865
N-Cyclohexyl-6-(3-methyl-1H-pyrazol-1-YL)nicotinamide
CID 53014457

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one?
The IUPAC name of 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one (CID 162668581) is 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one.
What is the SMILES notation for 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one?
The canonical SMILES for 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one is Cc1nn(-c2ccccn2)c2c1C(=O)NCC(C)(C)C2Br.
What is the InChIKey of 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one?
The InChIKey is ITBMILFXWRILTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-9-11-12(13(16)15(2,3)8-18-14(11)21)20(19-9)10-6-4-5-7-17-10/h4-7,13H,8H2,1-3H3,(H,18,21).
What are the key properties of 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one?
8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one has a molecular weight of 349.23 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,7,7-trimethyl-1-pyridin-2-yl-6,8-dihydro-5H-pyrazolo[4,5-c]azepin-4-one is sourced from PubChem (CID 162668581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).