methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate

C13H22N4O3 — CID 62012696

IUPACmethyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CC(=O)Nc1c(C)n[nH]c1C
InChIInChI=1S/C13H22N4O3/c1-9-13(10(2)16-15-9)14-11(18)8-17(3)7-5-6-12(19)20-4/h5-8H2,1-4H3,(H,14,18)(H,15,16)
InChIKeyYPGOXBFDOZWGGY-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.85
Rot. Bonds7

About methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate

methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate (PubChem CID 62012696) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate
PubChem CID62012696
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CC(=O)Nc1c(C)n[nH]c1C
InChIInChI=1S/C13H22N4O3/c1-9-13(10(2)16-15-9)14-11(18)8-17(3)7-5-6-12(19)20-4/h5-8H2,1-4H3,(H,14,18)(H,15,16)
InChIKeyYPGOXBFDOZWGGY-UHFFFAOYSA-N
XLogP0.85
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate with MolForge

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Related Compounds

methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011673
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683878
methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate
CID 62013494
methyl 4-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]butanoate
CID 62012884
methyl 4-[methyl-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]amino]butanoate
CID 62013090
5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)pentanamide
CID 107908306
methyl 4-[[2-(2,4-dimethylanilino)-2-oxoethyl]-methylamino]butanoate
CID 62012302
4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
CID 16645428
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-ethylamino]acetic acid
CID 54900293
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-propan-2-yloxyacetamide
CID 112687011
methyl 6-[(6-methoxy-6-oxohexyl)-methylamino]hexanoate
CID 157418406
methyl 4-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]butanoate
CID 62013067

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate (CID 62012696) is methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate is COC(=O)CCCN(C)CC(=O)Nc1c(C)n[nH]c1C.
What is the InChIKey of methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate?
The InChIKey is YPGOXBFDOZWGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9-13(10(2)16-15-9)14-11(18)8-17(3)7-5-6-12(19)20-4/h5-8H2,1-4H3,(H,14,18)(H,15,16).
What are the key properties of methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate?
methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate has a molecular weight of 282.34 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate is sourced from PubChem (CID 62012696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).