N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

C21H20BrFN6O — CID 19485071

IUPACN-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(CC(=O)NCCCn2cc(Br)cn2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H20BrFN6O/c1-14-20-18(15-3-5-17(23)6-4-15)7-9-25-21(20)29(27-14)13-19(30)24-8-2-10-28-12-16(22)11-26-28/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,24,30)
InChIKeyZAGUYYBUDYVGKS-UHFFFAOYSA-N
MW471.33 g/mol
LogP3.71
Rot. Bonds7

About N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide

N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (PubChem CID 19485071) has the molecular formula C21H20BrFN6O and a molecular weight of 471.33 g/mol. Its IUPAC name is N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
PubChem CID19485071
Molecular FormulaC21H20BrFN6O
Molecular Weight471.33 g/mol
Exact Mass470.09
IUPAC NameN-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
SMILESCc1nn(CC(=O)NCCCn2cc(Br)cn2)c2nccc(-c3ccc(F)cc3)c12
InChIInChI=1S/C21H20BrFN6O/c1-14-20-18(15-3-5-17(23)6-4-15)7-9-25-21(20)29(27-14)13-19(30)24-8-2-10-28-12-16(22)11-26-28/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,24,30)
InChIKeyZAGUYYBUDYVGKS-UHFFFAOYSA-N
XLogP3.71
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-methoxypropyl)acetamide
CID 19485148
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 19484958
N-(1-ethylpyrazol-4-yl)-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485199
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484948
2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]acetamide
CID 19489329
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 19485119
N-[3-(dimethylamino)propyl]-2-(3-methyl-4-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19489239
N-(2,6-dimethylphenyl)-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484935
N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19484919
N-(2-methoxyethyl)-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19487081
2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19487169
2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19484881

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The IUPAC name of N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide (CID 19485071) is N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide.
What is the SMILES notation for N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The canonical SMILES for N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is Cc1nn(CC(=O)NCCCn2cc(Br)cn2)c2nccc(-c3ccc(F)cc3)c12.
What is the InChIKey of N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
The InChIKey is ZAGUYYBUDYVGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN6O/c1-14-20-18(15-3-5-17(23)6-4-15)7-9-25-21(20)29(27-14)13-19(30)24-8-2-10-28-12-16(22)11-26-28/h3-7,9,11-12H,2,8,10,13H2,1H3,(H,24,30).
What are the key properties of N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide?
N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide has a molecular weight of 471.33 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromopyrazol-1-yl)propyl]-2-[4-(4-fluorophenyl)-3-methylpyrazolo[3,4-b]pyridin-1-yl]acetamide is sourced from PubChem (CID 19485071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).