2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C21H21ClN4O4 — CID 27136877

IUPAC2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21ClN4O4/c1-12-18(21(30)26(24(12)2)14-6-4-3-5-7-14)23-17(27)11-25-19(28)15-9-8-13(22)10-16(15)20(25)29/h3-8,15-16H,9-11H2,1-2H3,(H,23,27)/t15-,16+/m0/s1
InChIKeyLUOLYKBLRRPEAM-JKSUJKDBSA-N
MW428.88 g/mol
LogP1.94
Rot. Bonds4

About 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 27136877) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
PubChem CID27136877
Molecular FormulaC21H21ClN4O4
Molecular Weight428.88 g/mol
Exact Mass428.13
IUPAC Name2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
SMILESCc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H21ClN4O4/c1-12-18(21(30)26(24(12)2)14-6-4-3-5-7-14)23-17(27)11-25-19(28)15-9-8-13(22)10-16(15)20(25)29/h3-8,15-16H,9-11H2,1-2H3,(H,23,27)/t15-,16+/m0/s1
InChIKeyLUOLYKBLRRPEAM-JKSUJKDBSA-N
XLogP1.94
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 51.94
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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98208541
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 9375107
2-[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 9327323
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 2331096
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylacetamide
CID 778721
2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methylacetamide
CID 7258824
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 6469039
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 3950576
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CID 8701756
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CID 4117225

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 27136877) is 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
The InChIKey is LUOLYKBLRRPEAM-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-12-18(21(30)26(24(12)2)14-6-4-3-5-7-14)23-17(27)11-25-19(28)15-9-8-13(22)10-16(15)20(25)29/h3-8,15-16H,9-11H2,1-2H3,(H,23,27)/t15-,16+/m0/s1.
What are the key properties of 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?
2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 428.88 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 27136877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).