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

C14H22BrN3O — CID 108732170

IUPAC2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCc2c(cnn2C(C)(C)C)C1
InChIInChI=1S/C14H22BrN3O/c1-5-11(15)13(19)17-7-6-12-10(9-17)8-16-18(12)14(2,3)4/h8,11H,5-7,9H2,1-4H3
InChIKeyBVZDDQPWZRTYIT-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.70
Rot. Bonds2

About 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one

2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one (PubChem CID 108732170) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one
PubChem CID108732170
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESCCC(Br)C(=O)N1CCc2c(cnn2C(C)(C)C)C1
InChIInChI=1S/C14H22BrN3O/c1-5-11(15)13(19)17-7-6-12-10(9-17)8-16-18(12)14(2,3)4/h8,11H,5-7,9H2,1-4H3
InChIKeyBVZDDQPWZRTYIT-UHFFFAOYSA-N
XLogP2.70
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.70
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

3-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)propan-1-one
CID 108732236
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone
CID 108732144
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-3-[butyl(methyl)amino]propan-1-one
CID 108732222
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-tert-butyl-N-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxamide
CID 108781376
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(5-methylfuran-2-yl)methanone
CID 108732245
2-[2-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108755633
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2,4-dichlorophenyl)methanone
CID 108732172
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 108732113
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108755726
5-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carbonyl)-2-propan-2-ylisoindole-1,3-dione
CID 108755616
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 108755702

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The IUPAC name of 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one (CID 108732170) is 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one is CCC(Br)C(=O)N1CCc2c(cnn2C(C)(C)C)C1.
What is the InChIKey of 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
The InChIKey is BVZDDQPWZRTYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-5-11(15)13(19)17-7-6-12-10(9-17)8-16-18(12)14(2,3)4/h8,11H,5-7,9H2,1-4H3.
What are the key properties of 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one?
2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one has a molecular weight of 328.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 108732170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).