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

C13H22N4O3 — CID 62013494

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

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

methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate (PubChem CID 62013494) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate
PubChem CID62013494
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate
SMILESCCCN(CC(=O)Nc1c(C)n[nH]c1C)CC(=O)OC
InChIInChI=1S/C13H22N4O3/c1-5-6-17(8-12(19)20-4)7-11(18)14-13-9(2)15-16-10(13)3/h5-8H2,1-4H3,(H,14,18)(H,15,16)
InChIKeyWRSFHNBMQOCKTL-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

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Related Compounds

methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011673
methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate
CID 62012696
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-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683878
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79277200
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106618071
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-propan-2-yloxyacetamide
CID 112687011
5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)pentanamide
CID 107908306
4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
CID 16645428
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1,1-diethylurea
CID 78951288
methyl 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-propylamino]acetate
CID 61035161
methyl 2-[[2-(2-bromoanilino)-2-oxoethyl]-propylamino]acetate
CID 61036321

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate?
The IUPAC name of methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate (CID 62013494) is methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate.
What is the SMILES notation for methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate?
The canonical SMILES for methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate is CCCN(CC(=O)Nc1c(C)n[nH]c1C)CC(=O)OC.
What is the InChIKey of methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate?
The InChIKey is WRSFHNBMQOCKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-6-17(8-12(19)20-4)7-11(18)14-13-9(2)15-16-10(13)3/h5-8H2,1-4H3,(H,14,18)(H,15,16).
What are the key properties of methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate?
methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate 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 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate is sourced from PubChem (CID 62013494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).