1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one

C16H15ClFN3O — CID 163389914

IUPAC1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)n1nc(-c2ccc(Cl)c(F)c2)c2ccc(=O)[nH]c21
InChIInChI=1S/C16H15ClFN3O/c1-16(2,3)21-15-10(5-7-13(22)19-15)14(20-21)9-4-6-11(17)12(18)8-9/h4-8H,1-3H3,(H,19,22)
InChIKeyITGHRVBVPFAHEQ-UHFFFAOYSA-N
MW319.77 g/mol
LogP3.94
Rot. Bonds1

About 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one

1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 163389914) has the molecular formula C16H15ClFN3O and a molecular weight of 319.77 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID163389914
Molecular FormulaC16H15ClFN3O
Molecular Weight319.77 g/mol
Exact Mass319.09
IUPAC Name1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)n1nc(-c2ccc(Cl)c(F)c2)c2ccc(=O)[nH]c21
InChIInChI=1S/C16H15ClFN3O/c1-16(2,3)21-15-10(5-7-13(22)19-15)14(20-21)9-4-6-11(17)12(18)8-9/h4-8H,1-3H3,(H,19,22)
InChIKeyITGHRVBVPFAHEQ-UHFFFAOYSA-N
XLogP3.94
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dimethyl-3-phenyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135418904
N-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]acetamide
CID 794164
4-chloro-N-[1-(4-ethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135753079
(4-Chloro-phenyl)-(3-methyl-5-phenylamino-pyrazol-1-yl)-methanone
CID 811890
(E)-3-(4-chlorophenyl)-N-(5-phenyl-1H-pyrazol-3-yl)prop-2-enamide
CID 118731079
2-(4-chlorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-5(4H)-one
CID 135515082
1-(4-chlorophenyl)-N-(3-methyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-5-yl)cyclopentanecarboxamide
CID 135752976
N-[2-[(3-chlorophenyl)methyl]-5-phenylpyrazol-3-yl]acetamide
CID 684780
4-chloro-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzamide
CID 735950
N-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-5-yl]acetamide
CID 701998
N-[1-(4-chlorobenzyl)-3-phenyl-1H-pyrazol-5-yl]acetamide
CID 2267427
7-[(2-Chloro-4-fluorophenyl)methyl]-1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-one
CID 16027160

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one (CID 163389914) is 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one is CC(C)(C)n1nc(-c2ccc(Cl)c(F)c2)c2ccc(=O)[nH]c21.
What is the InChIKey of 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ITGHRVBVPFAHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O/c1-16(2,3)21-15-10(5-7-13(22)19-15)14(20-21)9-4-6-11(17)12(18)8-9/h4-8H,1-3H3,(H,19,22).
What are the key properties of 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 319.77 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-chloro-3-fluorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 163389914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).