[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

C26H27N3O7 — CID 42967202

IUPAC[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCc1c(NC(=O)C(C)OC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H27N3O7/c1-16-24(26(33)29(28(16)3)19-7-5-4-6-8-19)27-25(32)17(2)36-23(31)12-10-20(30)18-9-11-21-22(15-18)35-14-13-34-21/h4-9,11,15,17H,10,12-14H2,1-3H3,(H,27,32)
InChIKeyYESVMZSMEPGBIC-UHFFFAOYSA-N
MW493.52 g/mol
LogP2.79
Rot. Bonds8

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (PubChem CID 42967202) has the molecular formula C26H27N3O7 and a molecular weight of 493.52 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
PubChem CID42967202
Molecular FormulaC26H27N3O7
Molecular Weight493.52 g/mol
Exact Mass493.18
IUPAC Name[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
SMILESCc1c(NC(=O)C(C)OC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C26H27N3O7/c1-16-24(26(33)29(28(16)3)19-7-5-4-6-8-19)27-25(32)17(2)36-23(31)12-10-20(30)18-9-11-21-22(15-18)35-14-13-34-21/h4-9,11,15,17H,10,12-14H2,1-3H3,(H,27,32)
InChIKeyYESVMZSMEPGBIC-UHFFFAOYSA-N
XLogP2.79
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate with MolForge

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Related Compounds

4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823922
[(2S)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-phenylacetate
CID 2386609
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7227503
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42973222
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 31946716
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-phenylbenzoate
CID 26889513
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7776821
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523268
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 4803302
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
CID 4845229
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2478975
[(2R)-1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783629

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate (CID 42967202) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate.
What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is Cc1c(NC(=O)C(C)OC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
The InChIKey is YESVMZSMEPGBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O7/c1-16-24(26(33)29(28(16)3)19-7-5-4-6-8-19)27-25(32)17(2)36-23(31)12-10-20(30)18-9-11-21-22(15-18)35-14-13-34-21/h4-9,11,15,17H,10,12-14H2,1-3H3,(H,27,32).
What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate?
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate has a molecular weight of 493.52 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 42967202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).