4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

C24H31N3O4 — CID 35714370

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H31N3O4/c1-16(2)15-27-18(4)19(17(3)25-27)11-12-22(28)31-14-8-7-13-26-23(29)20-9-5-6-10-21(20)24(26)30/h5-6,9-10,16H,7-8,11-15H2,1-4H3
InChIKeyZWTNGVILTWWICI-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.71
Rot. Bonds10

About 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate

4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (PubChem CID 35714370) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
PubChem CID35714370
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H31N3O4/c1-16(2)15-27-18(4)19(17(3)25-27)11-12-22(28)31-14-8-7-13-26-23(29)20-9-5-6-10-21(20)24(26)30/h5-6,9-10,16H,7-8,11-15H2,1-4H3
InChIKeyZWTNGVILTWWICI-UHFFFAOYSA-N
XLogP3.71
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56507565
[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 27935138
(5-oxopyrrolidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 78842237
(4-benzamidophenyl) 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 36670453
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 45351683
3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 78772685
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-1-[(2S)-4-methyl-2-phenylpiperazin-1-yl]propan-1-one
CID 51926980

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate (CID 35714370) is 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is Cc1nn(CC(C)C)c(C)c1CCC(=O)OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
The InChIKey is ZWTNGVILTWWICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16(2)15-27-18(4)19(17(3)25-27)11-12-22(28)31-14-8-7-13-26-23(29)20-9-5-6-10-21(20)24(26)30/h5-6,9-10,16H,7-8,11-15H2,1-4H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate?
4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate has a molecular weight of 425.53 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate is sourced from PubChem (CID 35714370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).