2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide

C21H22N4O3 — CID 51646169

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1
InChIInChI=1S/C21H22N4O3/c1-13-11-14(2)25(23-13)18-10-6-5-9-17(18)22-19(26)12-24-20(27)15-7-3-4-8-16(15)21(24)28/h3-6,9-11,15-16H,7-8,12H2,1-2H3,(H,22,26)/t15-,16-/m0/s1
InChIKeyUUVGCERCBMXYMN-HOTGVXAUSA-N
MW378.43 g/mol
LogP2.38
Rot. Bonds4

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide (PubChem CID 51646169) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
PubChem CID51646169
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1
InChIInChI=1S/C21H22N4O3/c1-13-11-14(2)25(23-13)18-10-6-5-9-17(18)22-19(26)12-24-20(27)15-7-3-4-8-16(15)21(24)28/h3-6,9-11,15-16H,7-8,12H2,1-2H3,(H,22,26)/t15-,16-/m0/s1
InChIKeyUUVGCERCBMXYMN-HOTGVXAUSA-N
XLogP2.38
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 47025805
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98347786
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-hydroxyphenyl)acetamide
CID 51531541
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3,3-dimethylbutanamide
CID 43074025
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 98304120
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 52847994
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 46575824
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-chloro-4-methylphenyl)acetamide
CID 7926616
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenoxyphenyl)acetamide
CID 7952314
2-[[2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 124823995
2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]carbamoylamino]-N-ethylacetamide
CID 86988542

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide (CID 51646169) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide is Cc1cc(C)n(-c2ccccc2NC(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)n1.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
The InChIKey is UUVGCERCBMXYMN-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-11-14(2)25(23-13)18-10-6-5-9-17(18)22-19(26)12-24-20(27)15-7-3-4-8-16(15)21(24)28/h3-6,9-11,15-16H,7-8,12H2,1-2H3,(H,22,26)/t15-,16-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide has a molecular weight of 378.43 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide is sourced from PubChem (CID 51646169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).