(4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C21H23N3O4 — CID 55943579

IUPAC(4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1ccc(-n2cccn2)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H23N3O4/c1-14(24-19(25)17-5-2-3-6-18(17)20(24)26)21(27)28-13-15-7-9-16(10-8-15)23-12-4-11-22-23/h4,7-12,14,17-18H,2-3,5-6,13H2,1H3/t14-,17?,18?/m0/s1
InChIKeyLAPZTRCZVITKFZ-NNGSBXSVSA-N
MW381.43 g/mol
LogP2.48
Rot. Bonds5

About (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

(4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55943579) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55943579
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCc1ccc(-n2cccn2)cc1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C21H23N3O4/c1-14(24-19(25)17-5-2-3-6-18(17)20(24)26)21(27)28-13-15-7-9-16(10-8-15)23-12-4-11-22-23/h4,7-12,14,17-18H,2-3,5-6,13H2,1H3/t14-,17?,18?/m0/s1
InChIKeyLAPZTRCZVITKFZ-NNGSBXSVSA-N
XLogP2.48
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324052
[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324281
(2-ethoxyphenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324305
1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55365853
(4-pyrazol-1-ylphenyl)methyl 2-(3-methylphenoxy)propanoate
CID 45351385
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847272
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55929454
(1S)-1-cyclopentyl-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 81386103
(4-pyrazol-1-ylphenyl)methyl 1-methylpyrazole-4-carboxylate
CID 40767413
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55323948
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928074
(4-pyrazol-1-ylphenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55396611

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55943579) is (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is C[C@@H](C(=O)OCc1ccc(-n2cccn2)cc1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is LAPZTRCZVITKFZ-NNGSBXSVSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14(24-19(25)17-5-2-3-6-18(17)20(24)26)21(27)28-13-15-7-9-16(10-8-15)23-12-4-11-22-23/h4,7-12,14,17-18H,2-3,5-6,13H2,1H3/t14-,17?,18?/m0/s1.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
(4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 381.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55943579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).