methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate

C22H32N4O3 — CID 56526219

IUPACmethyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)Nc1c(C)nn(-c2ccccc2)c1C)CC(C)C
InChIInChI=1S/C22H32N4O3/c1-16(2)15-25(14-12-21(28)29-5)13-11-20(27)23-22-17(3)24-26(18(22)4)19-9-7-6-8-10-19/h6-10,16H,11-15H2,1-5H3,(H,23,27)
InChIKeyATUOVROYXLPLLD-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.34
Rot. Bonds10

About methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate

methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate (PubChem CID 56526219) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate
PubChem CID56526219
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Namemethyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate
SMILESCOC(=O)CCN(CCC(=O)Nc1c(C)nn(-c2ccccc2)c1C)CC(C)C
InChIInChI=1S/C22H32N4O3/c1-16(2)15-25(14-12-21(28)29-5)13-11-20(27)23-22-17(3)24-26(18(22)4)19-9-7-6-8-10-19/h6-10,16H,11-15H2,1-5H3,(H,23,27)
InChIKeyATUOVROYXLPLLD-UHFFFAOYSA-N
XLogP3.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate with MolForge

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[2-hydroxyethyl(methyl)amino]propanamide
CID 110935836
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[methyl-[3-(2-methylphenoxy)propyl]amino]propanamide
CID 55869748
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]propanamide
CID 55482520
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 71942657
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(N-methylanilino)acetamide
CID 8002339
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897851
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7847954
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833656
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 24686135

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate?
The IUPAC name of methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate (CID 56526219) is methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate?
The canonical SMILES for methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate is COC(=O)CCN(CCC(=O)Nc1c(C)nn(-c2ccccc2)c1C)CC(C)C.
What is the InChIKey of methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate?
The InChIKey is ATUOVROYXLPLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-16(2)15-25(14-12-21(28)29-5)13-11-20(27)23-22-17(3)24-26(18(22)4)19-9-7-6-8-10-19/h6-10,16H,11-15H2,1-5H3,(H,23,27).
What are the key properties of methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate?
methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate has a molecular weight of 400.52 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxopropyl]-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 56526219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).