3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane

C14H20ClN3O — CID 156836099

IUPAC3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane
SMILESCC.CC(=O)C(C)(C)n1nc(C)c2cnc(Cl)cc21
InChIInChI=1S/C12H14ClN3O.C2H6/c1-7-9-6-14-11(13)5-10(9)16(15-7)12(3,4)8(2)17;1-2/h5-6H,1-4H3;1-2H3
InChIKeyNLSLWUHJVXDDJH-UHFFFAOYSA-N
MW281.79 g/mol
LogP3.74
Rot. Bonds2

About 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane

3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane (PubChem CID 156836099) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane.

Molecular Properties

Compound Name3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane
PubChem CID156836099
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane
SMILESCC.CC(=O)C(C)(C)n1nc(C)c2cnc(Cl)cc21
InChIInChI=1S/C12H14ClN3O.C2H6/c1-7-9-6-14-11(13)5-10(9)16(15-7)12(3,4)8(2)17;1-2/h5-6H,1-4H3;1-2H3
InChIKeyNLSLWUHJVXDDJH-UHFFFAOYSA-N
XLogP3.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-chloroimidazo[4,5-c]pyridine-1-carboxylate
CID 170576793
6-chloro-3-methyl-1-(4-nitrophenyl)pyrazolo[4,3-c]pyridine
CID 174298070
1-(5-chloro-3-nitropyrazolo[3,4-c]pyridin-1-yl)ethanone
CID 138108793
(4S)-4-(6-chloro-1-methyl-2,7-naphthyridin-4-yl)-2-methylhexane-2-sulfinamide
CID 166506481
6-chloro-N-methyl-1-tritylpyrazolo[4,3-c]pyridin-3-amine
CID 118272406
6-chloro-3-(2-methoxyethoxy)-1-tritylpyrazolo[4,3-c]pyridine
CID 118272494
6-chloro-3-iodo-1-tritylpyrazolo[4,3-c]pyridine
CID 161440732
1-(6-chloro-1-propan-2-ylpyrazolo[4,3-c]pyridin-3-yl)azetidine-3-carboxylate
CID 131749530
4,5-ditert-butyl-2-chloropyridine
CID 155787493
3-acetyl-1-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-7-chloro-4-methyl-1,6-naphthyridin-2-one
CID 155629323
6-chloro-3-methylsulfinyl-1-propan-2-ylpyrrolo[3,2-c]pyridine
CID 130257470
tert-butyl 4-(1,3-dimethylpyrazolo[4,3-c]pyridin-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170639408

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane?
The IUPAC name of 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane (CID 156836099) is 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane.
What is the SMILES notation for 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane?
The canonical SMILES for 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane is CC.CC(=O)C(C)(C)n1nc(C)c2cnc(Cl)cc21.
What is the InChIKey of 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane?
The InChIKey is NLSLWUHJVXDDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O.C2H6/c1-7-9-6-14-11(13)5-10(9)16(15-7)12(3,4)8(2)17;1-2/h5-6H,1-4H3;1-2H3.
What are the key properties of 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane?
3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane has a molecular weight of 281.79 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-methylpyrazolo[4,3-c]pyridin-1-yl)-3-methylbutan-2-one;ethane is sourced from PubChem (CID 156836099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).