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

C12H16Cl3N3O — CID 108732144

IUPAC1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)C(Cl)(Cl)Cl)C2
InChIInChI=1S/C12H16Cl3N3O/c1-11(2,3)18-9-4-5-17(7-8(9)6-16-18)10(19)12(13,14)15/h6H,4-5,7H2,1-3H3
InChIKeyHTKGYHRUBGFZAV-UHFFFAOYSA-N
MW324.64 g/mol
LogP2.89
Rot. Bonds

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

1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone (PubChem CID 108732144) has the molecular formula C12H16Cl3N3O and a molecular weight of 324.64 g/mol. Its IUPAC name is 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone
PubChem CID108732144
Molecular FormulaC12H16Cl3N3O
Molecular Weight324.64 g/mol
Exact Mass323.04
IUPAC Name1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone
SMILESCC(C)(C)n1ncc2c1CCN(C(=O)C(Cl)(Cl)Cl)C2
InChIInChI=1S/C12H16Cl3N3O/c1-11(2,3)18-9-4-5-17(7-8(9)6-16-18)10(19)12(13,14)15/h6H,4-5,7H2,1-3H3
InChIKeyHTKGYHRUBGFZAV-UHFFFAOYSA-N
XLogP2.89
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 52.89
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
2-bromo-1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)butan-1-one
CID 108732170
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)-(2,4-dichlorophenyl)methanone
CID 108732172
(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)-3-[butyl(methyl)amino]propan-1-one
CID 108732222
(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 108732113
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-chloro-5-nitrophenyl)methanone
CID 108732160
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-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-(2,3-dimethylquinoxalin-6-yl)methanone
CID 108755726
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 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone (CID 108732144) is 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone is CC(C)(C)n1ncc2c1CCN(C(=O)C(Cl)(Cl)Cl)C2.
What is the InChIKey of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone?
The InChIKey is HTKGYHRUBGFZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3N3O/c1-11(2,3)18-9-4-5-17(7-8(9)6-16-18)10(19)12(13,14)15/h6H,4-5,7H2,1-3H3.
What are the key properties of 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone?
1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone has a molecular weight of 324.64 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)-2,2,2-trichloroethanone is sourced from PubChem (CID 108732144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).