(4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C16H17ClFN3O — CID 136826066

IUPAC(4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1cc(Cl)ccc1F
InChIInChI=1S/C16H17ClFN3O/c1-16(2,3)21-15-12(8-19-21)10(7-14(22)20-15)11-6-9(17)4-5-13(11)18/h4-6,8,10H,7H2,1-3H3,(H,20,22)/t10-/m1/s1
InChIKeyWEWRTJBQXZYGDS-SNVBAGLBSA-N
MW321.78 g/mol
LogP3.90
Rot. Bonds1

About (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136826066) has the molecular formula C16H17ClFN3O and a molecular weight of 321.78 g/mol. Its IUPAC name is (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136826066
Molecular FormulaC16H17ClFN3O
Molecular Weight321.78 g/mol
Exact Mass321.10
IUPAC Name(4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1cc(Cl)ccc1F
InChIInChI=1S/C16H17ClFN3O/c1-16(2,3)21-15-12(8-19-21)10(7-14(22)20-15)11-6-9(17)4-5-13(11)18/h4-6,8,10H,7H2,1-3H3,(H,20,22)/t10-/m1/s1
InChIKeyWEWRTJBQXZYGDS-SNVBAGLBSA-N
XLogP3.90
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632415
1-tert-butyl-4-(1,3-dimethylpyrazol-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632575
(4R)-1-tert-butyl-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826080
(4S)-1-tert-butyl-4-(4-ethylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826055
1-tert-butyl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632728
(4S)-1-(3-chloro-2-methylphenyl)-4-(2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833353
(4R)-1-tert-butyl-4-cyclohexyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826108
(4R)-4-(2-chloro-6-fluorophenyl)-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800439
(4S)-4-(3-chlorophenyl)-1-(4-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136789587
(4S)-1-(3-chlorophenyl)-4-(4-propan-2-ylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136833222
(4S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899652
4-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634535

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136826066) is (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CC(C)(C)n1ncc2c1NC(=O)C[C@@H]2c1cc(Cl)ccc1F.
What is the InChIKey of (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is WEWRTJBQXZYGDS-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17ClFN3O/c1-16(2,3)21-15-12(8-19-21)10(7-14(22)20-15)11-6-9(17)4-5-13(11)18/h4-6,8,10H,7H2,1-3H3,(H,20,22)/t10-/m1/s1.
What are the key properties of (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 321.78 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-tert-butyl-4-(5-chloro-2-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136826066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).