(3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one

C19H22FN5O2 — CID 95717130

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(F)cc2)[C@H]1CC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C19H22FN5O2/c20-15-3-1-13(2-4-15)11-24-8-6-21-19(27)17(24)9-18(26)25-7-5-16-14(12-25)10-22-23-16/h1-4,10,17H,5-9,11-12H2,(H,21,27)(H,22,23)/t17-/m0/s1
InChIKeyFVCADVVBEMCVLI-KRWDZBQOSA-N
MW371.42 g/mol
LogP0.82
Rot. Bonds4

About (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one

(3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one (PubChem CID 95717130) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
PubChem CID95717130
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one
SMILESO=C1NCCN(Cc2ccc(F)cc2)[C@H]1CC(=O)N1CCc2[nH]ncc2C1
InChIInChI=1S/C19H22FN5O2/c20-15-3-1-13(2-4-15)11-24-8-6-21-19(27)17(24)9-18(26)25-7-5-16-14(12-25)10-22-23-16/h1-4,10,17H,5-9,11-12H2,(H,21,27)(H,22,23)/t17-/m0/s1
InChIKeyFVCADVVBEMCVLI-KRWDZBQOSA-N
XLogP0.82
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645932
(3R)-3-amino-4-(2,5-difluorophenyl)-1-{3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butan-1-one
CID 23645917
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645928
(3R)-3-amino-1-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl}-4-(2,5-difluorophenyl)butan-1-one
CID 23645934
2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)piperidin-1-yl]-1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 67977926
N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]piperazin-2-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 16191596
2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 16190051
N-isopropyl-1'-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4'-bipiperidine-4-carboxamide
CID 16189690
N-methyl-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]acetamide
CID 24790580
(4-Fluorophenyl)-[3-(piperidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]methanone
CID 46075836
5-[2-(2-fluorophenyl)acetyl]-N-propan-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46075922
N-cyclohexyl-5-[2-(2-fluorophenyl)acetyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 46075934

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one (CID 95717130) is (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one is O=C1NCCN(Cc2ccc(F)cc2)[C@H]1CC(=O)N1CCc2[nH]ncc2C1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one?
The InChIKey is FVCADVVBEMCVLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22FN5O2/c20-15-3-1-13(2-4-15)11-24-8-6-21-19(27)17(24)9-18(26)25-7-5-16-14(12-25)10-22-23-16/h1-4,10,17H,5-9,11-12H2,(H,21,27)(H,22,23)/t17-/m0/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one?
(3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one has a molecular weight of 371.42 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-3-[2-oxo-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 95717130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).