(4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

C17H18FN3O2 — CID 95706177

IUPAC(4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@@H](c2ccc(F)cc2)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C17H18FN3O2/c18-11-7-5-10(6-8-11)13-9-14(22)19-16-15(13)17(23)20-21(16)12-3-1-2-4-12/h5-8,12-13H,1-4,9H2,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyHHTZCMSZPRQADE-ZDUSSCGKSA-N
MW315.35 g/mol
LogP2.90
Rot. Bonds2

About (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

(4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 95706177) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID95706177
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name(4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESO=C1C[C@@H](c2ccc(F)cc2)c2c(n(C3CCCC3)[nH]c2=O)N1
InChIInChI=1S/C17H18FN3O2/c18-11-7-5-10(6-8-11)13-9-14(22)19-16-15(13)17(23)20-21(16)12-3-1-2-4-12/h5-8,12-13H,1-4,9H2,(H,19,22)(H,20,23)/t13-/m0/s1
InChIKeyHHTZCMSZPRQADE-ZDUSSCGKSA-N
XLogP2.90
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclohexyl-4-[4-(4-methylpiperazin-1-yl)phenyl]-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 169416726
1-cycloheptyl-4-(1-methylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 53369967
1-cycloheptyl-4-(4-fluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 3647570
(4S)-1-cyclopentyl-4-thiophen-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95706511
(4S)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95389609
(4R)-1-cyclopentyl-4-(1,3-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95389610
2-(1-cyclohexyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl)benzoic acid
CID 171913823
2-[3-[(4R)-1-cyclopentyl-3,6-dioxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]phenoxy]acetamide
CID 95713375
(4R)-1-cyclohexyl-4-quinolin-4-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95122395
(4R)-1-cyclohexyl-4-(1,5-dimethylpyrazol-4-yl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95390433
4-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-cyclohexyl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 50950759
(4R)-1-cyclopentyl-4-(2,4-difluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97263603

Frequently Asked Questions

What is the IUPAC name of (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 95706177) is (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is O=C1C[C@@H](c2ccc(F)cc2)c2c(n(C3CCCC3)[nH]c2=O)N1.
What is the InChIKey of (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is HHTZCMSZPRQADE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-11-7-5-10(6-8-11)13-9-14(22)19-16-15(13)17(23)20-21(16)12-3-1-2-4-12/h5-8,12-13H,1-4,9H2,(H,19,22)(H,20,23)/t13-/m0/s1.
What are the key properties of (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 315.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-cyclopentyl-4-(4-fluorophenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 95706177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).