(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C20H24N4O2 — CID 42170229

IUPAC(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCCc1cn[nH]c1C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1
InChIInChI=1S/C20H24N4O2/c1-2-13-12-21-23-19(13)14-7-9-24(10-8-14)18(25)11-17-15-5-3-4-6-16(15)20(26)22-17/h3-6,12,14,17H,2,7-11H2,1H3,(H,21,23)(H,22,26)/t17-/m0/s1
InChIKeyDAOQCKGEUBFCLN-KRWDZBQOSA-N
MW352.44 g/mol
LogP2.55
Rot. Bonds4

About (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 42170229) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID42170229
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESCCc1cn[nH]c1C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1
InChIInChI=1S/C20H24N4O2/c1-2-13-12-21-23-19(13)14-7-9-24(10-8-14)18(25)11-17-15-5-3-4-6-16(15)20(26)22-17/h3-6,12,14,17H,2,7-11H2,1H3,(H,21,23)(H,22,26)/t17-/m0/s1
InChIKeyDAOQCKGEUBFCLN-KRWDZBQOSA-N
XLogP2.55
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

2-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 56704664
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,6-trifluorophenyl)ethanone
CID 26358743
(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 95399045
3-[2-oxo-2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 156609502
(3R)-3-[2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 125170500
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70758401
3-[2-[4-[(4-cyclopropyltriazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 45172320
3-[3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 56749254
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7660229
(3R)-3-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7677868
3-[2-oxo-2-[4-(2-propylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]ethyl]-2,3-dihydroisoindol-1-one
CID 45166050
[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-[4-(4-methylpiperazin-1-yl)phenyl]methanone
CID 42164676

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 42170229) is (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is CCc1cn[nH]c1C1CCN(C(=O)C[C@@H]2NC(=O)c3ccccc32)CC1.
What is the InChIKey of (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is DAOQCKGEUBFCLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-2-13-12-21-23-19(13)14-7-9-24(10-8-14)18(25)11-17-15-5-3-4-6-16(15)20(26)22-17/h3-6,12,14,17H,2,7-11H2,1H3,(H,21,23)(H,22,26)/t17-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
(3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 352.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 42170229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).