(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C18H12ClF2N3O — CID 136718297

IUPAC(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1C[C@@H](c2cc(F)cc(F)c2)c2c(n[nH]c2-c2ccc(Cl)cc2)N1
InChIInChI=1S/C18H12ClF2N3O/c19-11-3-1-9(2-4-11)17-16-14(8-15(25)22-18(16)24-23-17)10-5-12(20)7-13(21)6-10/h1-7,14H,8H2,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyNDSOJRIHKKPULJ-AWEZNQCLSA-N
MW359.76 g/mol
LogP4.48
Rot. Bonds2

About (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 136718297) has the molecular formula C18H12ClF2N3O and a molecular weight of 359.76 g/mol. Its IUPAC name is (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID136718297
Molecular FormulaC18H12ClF2N3O
Molecular Weight359.76 g/mol
Exact Mass359.06
IUPAC Name(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1C[C@@H](c2cc(F)cc(F)c2)c2c(n[nH]c2-c2ccc(Cl)cc2)N1
InChIInChI=1S/C18H12ClF2N3O/c19-11-3-1-9(2-4-11)17-16-14(8-15(25)22-18(16)24-23-17)10-5-12(20)7-13(21)6-10/h1-7,14H,8H2,(H2,22,23,24,25)/t14-/m0/s1
InChIKeyNDSOJRIHKKPULJ-AWEZNQCLSA-N
XLogP4.48
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-bis(4-chlorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621383
3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621381
(4R)-3-(4-chlorophenyl)-4-(3-methoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 136915567
3-(4-chlorophenyl)-4-(4-ethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135620687
(4R)-4-(2-chlorophenyl)-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135577812
4-(4-bromophenyl)-3-phenyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135621384
3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169418224
3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid
CID 169416965
(5R)-5-(3,5-difluorophenyl)-2-phenyl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 135774801
3-(3-fluorophenyl)-4-(2-methylpyrazol-3-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 169412310
6-(4-chlorophenyl)-8-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),3,6-triene-10,12-dione
CID 135633520
3-cyclobutyl-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
CID 135990253

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 136718297) is (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1C[C@@H](c2cc(F)cc(F)c2)c2c(n[nH]c2-c2ccc(Cl)cc2)N1.
What is the InChIKey of (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is NDSOJRIHKKPULJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H12ClF2N3O/c19-11-3-1-9(2-4-11)17-16-14(8-15(25)22-18(16)24-23-17)10-5-12(20)7-13(21)6-10/h1-7,14H,8H2,(H2,22,23,24,25)/t14-/m0/s1.
What are the key properties of (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
(4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 359.76 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(4-chlorophenyl)-4-(3,5-difluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136718297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).