N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

C21H24N4O3 — CID 47025805

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)CN2C(=O)C3CCCCC3C2=O)n1
InChIInChI=1S/C21H24N4O3/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/h5-6,9-11,15-16H,3-4,7-8,12H2,1-2H3,(H,22,26)
InChIKeyHJQOTVUSESHSGJ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.60
Rot. Bonds4

About N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide

N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (PubChem CID 47025805) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
PubChem CID47025805
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
SMILESCc1cc(C)n(-c2ccccc2NC(=O)CN2C(=O)C3CCCCC3C2=O)n1
InChIInChI=1S/C21H24N4O3/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/h5-6,9-11,15-16H,3-4,7-8,12H2,1-2H3,(H,22,26)
InChIKeyHJQOTVUSESHSGJ-UHFFFAOYSA-N
XLogP2.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.60
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

2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]acetamide
CID 51646169
N-[2-(azepan-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 128925593
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-3,3-dimethylbutanamide
CID 43074025
2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-chlorophenyl)acetamide
CID 2708226
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(2-hydroxyphenyl)acetamide
CID 52847994
2-[2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]phenyl]acetic acid
CID 119218493
(2S)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104605
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 2708221
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-3-carboxamide
CID 119286230
N-(2,3-dichlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 51140712
3-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 95597649
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4-methylphenyl)acetamide
CID 2666301

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide (CID 47025805) is N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is Cc1cc(C)n(-c2ccccc2NC(=O)CN2C(=O)C3CCCCC3C2=O)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
The InChIKey is HJQOTVUSESHSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/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/h5-6,9-11,15-16H,3-4,7-8,12H2,1-2H3,(H,22,26).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide?
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide has a molecular weight of 380.45 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 47025805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).