2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid

C14H21N3O3 — CID 79256977

IUPAC2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C14H21N3O3/c1-5-8-17(9-14(19)20)13(18)7-6-12-10(2)15-16(4)11(12)3/h5H,1,6-9H2,2-4H3,(H,19,20)
InChIKeyZXQCGGWYBJHOBA-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.07
Rot. Bonds7

About 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid

2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid (PubChem CID 79256977) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
PubChem CID79256977
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)CCc1c(C)nn(C)c1C
InChIInChI=1S/C14H21N3O3/c1-5-8-17(9-14(19)20)13(18)7-6-12-10(2)15-16(4)11(12)3/h5H,1,6-9H2,2-4H3,(H,19,20)
InChIKeyZXQCGGWYBJHOBA-UHFFFAOYSA-N
XLogP1.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[prop-2-enyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 79263566
2-[2-methylpropyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 62032074
2-[prop-2-enyl-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]amino]acetic acid
CID 79285154
2-methyl-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 62819020
2-[butanoyl(prop-2-enyl)amino]acetic acid
CID 79257484
N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 33077353
2-[2-(dimethylamino)ethyl-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]acetic acid
CID 103802828
N-(2-aminoethyl)-N-(2-phenylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120884813
2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-prop-2-enylamino]acetic acid
CID 79277483
3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 119208001
N-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 134009796
N-(1-aminopropan-2-yl)-N-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 119583409

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid (CID 79256977) is 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid is C=CCN(CC(=O)O)C(=O)CCc1c(C)nn(C)c1C.
What is the InChIKey of 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid?
The InChIKey is ZXQCGGWYBJHOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-8-17(9-14(19)20)13(18)7-6-12-10(2)15-16(4)11(12)3/h5H,1,6-9H2,2-4H3,(H,19,20).
What are the key properties of 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid?
2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 79256977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).