3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one

C18H18N4O2 — CID 95309669

IUPAC3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@@H](n2cccn2)C1
InChIInChI=1S/C18H18N4O2/c23-17-15-7-2-1-5-13(15)11-16(20-17)18(24)21-9-3-6-14(12-21)22-10-4-8-19-22/h1-2,4-5,7-8,10-11,14H,3,6,9,12H2,(H,20,23)/t14-/m1/s1
InChIKeyJUTSVUOBYOLTMG-CQSZACIVSA-N
MW322.37 g/mol
LogP2.20
Rot. Bonds2

About 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one

3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 95309669) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID95309669
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@@H](n2cccn2)C1
InChIInChI=1S/C18H18N4O2/c23-17-15-7-2-1-5-13(15)11-16(20-17)18(24)21-9-3-6-14(12-21)22-10-4-8-19-22/h1-2,4-5,7-8,10-11,14H,3,6,9,12H2,(H,20,23)/t14-/m1/s1
InChIKeyJUTSVUOBYOLTMG-CQSZACIVSA-N
XLogP2.20
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-3-imidazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 95569131
3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 51649138
3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 24675834
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 56819188
5-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 95282709
3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
CID 95603596
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-2H-isoquinolin-1-one
CID 36513690
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 86881855
(2,5-dimethylthiophen-3-yl)-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95282542
3-(4-pyridin-4-ylpiperazine-1-carbonyl)-2H-isoquinolin-1-one
CID 56810086
(4-aminophenyl)-(3-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110474500
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2H-isoquinolin-1-one
CID 120660187

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one (CID 95309669) is 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one is O=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@@H](n2cccn2)C1.
What is the InChIKey of 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is JUTSVUOBYOLTMG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-17-15-7-2-1-5-13(15)11-16(20-17)18(24)21-9-3-6-14(12-21)22-10-4-8-19-22/h1-2,4-5,7-8,10-11,14H,3,6,9,12H2,(H,20,23)/t14-/m1/s1.
What are the key properties of 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one?
3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 322.37 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 95309669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).