3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide

C19H22N4O3S — CID 8911831

IUPAC3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccnn1Cc1cccs1
InChIInChI=1S/C19H22N4O3S/c24-17(21-16-7-9-20-23(16)12-13-4-3-11-27-13)8-10-22-18(25)14-5-1-2-6-15(14)19(22)26/h3-4,7,9,11,14-15H,1-2,5-6,8,10,12H2,(H,21,24)/t14-,15+
InChIKeyIHGUFLYOEYLMGL-GASCZTMLSA-N
MW386.48 g/mol
LogP2.50
Rot. Bonds6

About 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide

3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide (PubChem CID 8911831) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide
PubChem CID8911831
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccnn1Cc1cccs1
InChIInChI=1S/C19H22N4O3S/c24-17(21-16-7-9-20-23(16)12-13-4-3-11-27-13)8-10-22-18(25)14-5-1-2-6-15(14)19(22)26/h3-4,7,9,11,14-15H,1-2,5-6,8,10,12H2,(H,21,24)/t14-,15+
InChIKeyIHGUFLYOEYLMGL-GASCZTMLSA-N
XLogP2.50
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 8810788
N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 55395938
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 78806592
N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]cyclobutanecarboxamide
CID 8911676
2-amino-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 121209392
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 9118752
2-(4-chlorophenyl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 8911690
3-(4-methoxyphenyl)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide
CID 8911494
(3S)-1-[2-oxo-2-[[2-(thiophen-2-ylmethyl)pyrazol-3-yl]amino]ethyl]pyrrolidine-3-carboxamide
CID 94163023
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
2-(4-bromophenoxy)-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 35673635
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]acetamide
CID 51286651

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide?
The IUPAC name of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide (CID 8911831) is 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide?
The canonical SMILES for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide is O=C(CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)Nc1ccnn1Cc1cccs1.
What is the InChIKey of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide?
The InChIKey is IHGUFLYOEYLMGL-GASCZTMLSA-N. The full InChI is InChI=1S/C19H22N4O3S/c24-17(21-16-7-9-20-23(16)12-13-4-3-11-27-13)8-10-22-18(25)14-5-1-2-6-15(14)19(22)26/h3-4,7,9,11,14-15H,1-2,5-6,8,10,12H2,(H,21,24)/t14-,15+.
What are the key properties of 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide?
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide has a molecular weight of 386.48 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]propanamide is sourced from PubChem (CID 8911831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).