3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one

C20H21N5O2 — CID 95228413

IUPAC3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC[C@H](c2[nH]ncc2Cc2ccccc2)C1
InChIInChI=1S/C20H21N5O2/c26-18-9-8-17(22-23-18)20(27)25-10-4-7-15(13-25)19-16(12-21-24-19)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,21,24)(H,23,26)/t15-/m0/s1
InChIKeySYTUVDFSTDXJPZ-HNNXBMFYSA-N
MW363.42 g/mol
LogP2.10
Rot. Bonds4

About 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one

3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 95228413) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID95228413
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCC[C@H](c2[nH]ncc2Cc2ccccc2)C1
InChIInChI=1S/C20H21N5O2/c26-18-9-8-17(22-23-18)20(27)25-10-4-7-15(13-25)19-16(12-21-24-19)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,21,24)(H,23,26)/t15-/m0/s1
InChIKeySYTUVDFSTDXJPZ-HNNXBMFYSA-N
XLogP2.10
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 95225899
6-[(3R)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 95218749
2-amino-1-[(3R)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 95207545
3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
CID 95204664
[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 56700469
(1-aminocyclopropyl)-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95197421
2-amino-1-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 56740582
[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 70746215
[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 126467483
[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 95188191
3-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 95845426
3-[3-[4-[(2-chlorophenyl)methyl]-6-methyl-2-pyridinyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 110253871

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one (CID 95228413) is 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCC[C@H](c2[nH]ncc2Cc2ccccc2)C1.
What is the InChIKey of 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is SYTUVDFSTDXJPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N5O2/c26-18-9-8-17(22-23-18)20(27)25-10-4-7-15(13-25)19-16(12-21-24-19)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,21,24)(H,23,26)/t15-/m0/s1.
What are the key properties of 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one?
3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 363.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 95228413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).