3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one

C13H20BrN3O — CID 108732236

IUPAC3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)CCBr)C2
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-11-5-7-16(12(18)4-6-14)9-10(11)8-15-17/h8H,4-7,9H2,1-3H3
InChIKeyXIEWJVUBOVINEM-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.31
Rot. Bonds2

About 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one

3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one (PubChem CID 108732236) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one
PubChem CID108732236
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)CCBr)C2
InChIInChI=1S/C13H20BrN3O/c1-13(2,3)17-11-5-7-16(12(18)4-6-14)9-10(11)8-15-17/h8H,4-7,9H2,1-3H3
InChIKeyXIEWJVUBOVINEM-UHFFFAOYSA-N
XLogP2.31
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-[butyl(methyl)amino]propan-1-one
CID 108732222
2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 108732170
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone
CID 108732144
2-[2-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108755633
4-tert-butyl-N-[2-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]benzamide
CID 108755611
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-(4-ethoxy-3-methoxyphenyl)propan-1-one
CID 108732146
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 108755702
1-tert-butyl-N-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxamide
CID 108781376
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-(5,6-dimethyl-1,2-benzoxazol-3-yl)ethanone
CID 108732195
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(5-methylfuran-2-yl)methanone
CID 108732245
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-(5,7-dimethyl-1,2-benzoxazol-3-yl)ethanone
CID 108732228
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2,4-dichlorophenyl)methanone
CID 108732172

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one (CID 108732236) is 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one is CC(C)(C)n1ncc2c1CCN(C(=O)CCBr)C2.
What is the InChIKey of 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
The InChIKey is XIEWJVUBOVINEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-13(2,3)17-11-5-7-16(12(18)4-6-14)9-10(11)8-15-17/h8H,4-7,9H2,1-3H3.
What are the key properties of 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one?
3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one has a molecular weight of 314.23 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 108732236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).