2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid

C12H18N4O3 — CID 79277200

IUPAC2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1c(C)n[nH]c1C
InChIInChI=1S/C12H18N4O3/c1-4-5-16(7-11(18)19)6-10(17)13-12-8(2)14-15-9(12)3/h4H,1,5-7H2,2-3H3,(H,13,17)(H,14,15)(H,18,19)
InChIKeyGGPCJCFBIHIJAF-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.54
Rot. Bonds7

About 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid

2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid (PubChem CID 79277200) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid
PubChem CID79277200
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)Nc1c(C)n[nH]c1C
InChIInChI=1S/C12H18N4O3/c1-4-5-16(7-11(18)19)6-10(17)13-12-8(2)14-15-9(12)3/h4H,1,5-7H2,2-3H3,(H,13,17)(H,14,15)(H,18,19)
InChIKeyGGPCJCFBIHIJAF-UHFFFAOYSA-N
XLogP0.54
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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]-ethylamino]acetic acid
CID 54900293
2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid
CID 79277483
4-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-4-oxobutanoic acid
CID 16645428
methyl 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-propylamino]acetate
CID 62013494
5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)pentanamide
CID 107908306
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-hydroxyethyl(methyl)amino]acetamide
CID 60683878
methyl 3-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011673
2-[[2-(2-acetylhydrazinyl)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79276331
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]acetamide
CID 106618071
3-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43238065
2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79275847
methyl 4-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-methylamino]butanoate
CID 62012696

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid (CID 79277200) is 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)CC(=O)Nc1c(C)n[nH]c1C.
What is the InChIKey of 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid?
The InChIKey is GGPCJCFBIHIJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-4-5-16(7-11(18)19)6-10(17)13-12-8(2)14-15-9(12)3/h4H,1,5-7H2,2-3H3,(H,13,17)(H,14,15)(H,18,19).
What are the key properties of 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid?
2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid has a molecular weight of 266.30 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]-2-oxoethyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79277200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).