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

C22H26N4O3 — CID 8810788

IUPAC3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
SMILESCc1ccc(Cn2nccc2NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-15-6-8-16(9-7-15)14-26-19(10-12-23-26)24-20(27)11-13-25-21(28)17-4-2-3-5-18(17)22(25)29/h6-10,12,17-18H,2-5,11,13-14H2,1H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyOHVVDWNEZAOELP-QZTJIDSGSA-N
MW394.48 g/mol
LogP2.74
Rot. Bonds6

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

3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide (PubChem CID 8810788) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
PubChem CID8810788
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
SMILESCc1ccc(Cn2nccc2NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
InChIInChI=1S/C22H26N4O3/c1-15-6-8-16(9-7-15)14-26-19(10-12-23-26)24-20(27)11-13-25-21(28)17-4-2-3-5-18(17)22(25)29/h6-10,12,17-18H,2-5,11,13-14H2,1H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyOHVVDWNEZAOELP-QZTJIDSGSA-N
XLogP2.74
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 27990969
2-(3,4-dichlorophenyl)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 8810777
N-(2-benzylpyrazol-3-yl)-3-cyclopentylpropanamide
CID 47007012
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 8759908
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-acetamidophenyl)propanamide
CID 2583117
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]propanamide
CID 2634483
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 2684932
3-(6-bromo-4-oxoquinazolin-3-yl)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 112808828
N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 35579074

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide?
The IUPAC name of 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) is 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide.
What is the SMILES notation for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide?
The canonical SMILES for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide is Cc1ccc(Cn2nccc2NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1.
What is the InChIKey of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide?
The InChIKey is OHVVDWNEZAOELP-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-15-6-8-16(9-7-15)14-26-19(10-12-23-26)24-20(27)11-13-25-21(28)17-4-2-3-5-18(17)22(25)29/h6-10,12,17-18H,2-5,11,13-14H2,1H3,(H,24,27)/t17-,18-/m1/s1.
What are the key properties of 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide?
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide has a molecular weight of 394.48 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide is sourced from PubChem (CID 8810788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).