2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid

C13H20N4O3 — CID 79277483

IUPAC2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C13H20N4O3/c1-5-6-17(8-12(19)20)7-11(18)14-13-9(2)15-16(4)10(13)3/h5H,1,6-8H2,2-4H3,(H,14,18)(H,19,20)
InChIKeyDMAUMENOMGTUJO-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.55
Rot. Bonds7

About 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid

2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid (PubChem CID 79277483) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid
PubChem CID79277483
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1c(C)nn(C)c1C
InChIInChI=1S/C13H20N4O3/c1-5-6-17(8-12(19)20)7-11(18)14-13-9(2)15-16(4)10(13)3/h5H,1,6-8H2,2-4H3,(H,14,18)(H,19,20)
InChIKeyDMAUMENOMGTUJO-UHFFFAOYSA-N
XLogP0.55
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79277200
2-[bis(2-hydroxyethyl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60686676
2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-propylamino]-N-propylacetamide
CID 87015037
N-(4-acetamidophenyl)-2-[ethyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]acetamide
CID 8791575
2-methylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47006977
2-[2-aminoethyl(methyl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 62687728
2-[prop-2-enyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 79263566
2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid
CID 79285154
ethyl 2-[methyl-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]acetate
CID 62011215
2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 79256977
2-[[2-(2-acetylhydrazinyl)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276331
2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60717287

Frequently Asked Questions

What is the IUPAC name of 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid (CID 79277483) is 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)CC(=O)Nc1c(C)nn(C)c1C.
What is the InChIKey of 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid?
The InChIKey is DMAUMENOMGTUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-5-6-17(8-12(19)20)7-11(18)14-13-9(2)15-16(4)10(13)3/h5H,1,6-8H2,2-4H3,(H,14,18)(H,19,20).
What are the key properties of 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid?
2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).