2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid

C12H15N3O3 — CID 102810254

IUPAC2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cn(C)nc1CC
InChIInChI=1S/C12H15N3O3/c1-4-6-15(8-11(16)17)12(18)9-7-14(3)13-10(9)5-2/h1,7H,5-6,8H2,2-3H3,(H,16,17)
InChIKeyCKYUTBNJZNRHFD-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.14
Rot. Bonds5

About 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid

2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 102810254) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID102810254
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cn(C)nc1CC
InChIInChI=1S/C12H15N3O3/c1-4-6-15(8-11(16)17)12(18)9-7-14(3)13-10(9)5-2/h1,7H,5-6,8H2,2-3H3,(H,16,17)
InChIKeyCKYUTBNJZNRHFD-UHFFFAOYSA-N
XLogP0.14
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 103116999
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
N-(2-aminoethyl)-N,3-diethyl-1-methylpyrazole-4-carboxamide
CID 102809911
1-(3-ethyl-1-methylpyrazol-4-yl)pent-4-yn-1-one
CID 102811725
N-(2-aminoethyl)-3-ethyl-1-methyl-N-propylpyrazole-4-carboxamide
CID 102809912
2-[(4-chloro-1-propylpyrrole-2-carbonyl)-prop-2-ynylamino]acetic acid
CID 79273647
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
2-[(3-ethyl-1-methylpyrazol-4-yl)methylcarbamoyl-(2-methoxyethyl)amino]acetic acid
CID 115991082
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
CID 106105900
2-[(3,5-dibromobenzoyl)-prop-2-ynylamino]acetic acid
CID 107971562
2-[(2-methoxypyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79280456

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid (CID 102810254) is 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cn(C)nc1CC.
What is the InChIKey of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is CKYUTBNJZNRHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-4-6-15(8-11(16)17)12(18)9-7-14(3)13-10(9)5-2/h1,7H,5-6,8H2,2-3H3,(H,16,17).
What are the key properties of 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 0.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 102810254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).