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

C10H11N3O3 — CID 103116999

IUPAC2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccn(C)n1
InChIInChI=1S/C10H11N3O3/c1-3-5-13(7-9(14)15)10(16)8-4-6-12(2)11-8/h1,4,6H,5,7H2,2H3,(H,14,15)
InChIKeyLWGXQJXMXLQKJK-UHFFFAOYSA-N
MW221.22 g/mol
LogP-0.42
Rot. Bonds4

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

2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 103116999) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID103116999
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccn(C)n1
InChIInChI=1S/C10H11N3O3/c1-3-5-13(7-9(14)15)10(16)8-4-6-12(2)11-8/h1,4,6H,5,7H2,2H3,(H,14,15)
InChIKeyLWGXQJXMXLQKJK-UHFFFAOYSA-N
XLogP-0.42
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 5-0.42
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-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
CID 106105900
2-[(2-phenyltriazole-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 79271201
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 102810254
2-[(1-methylpyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 103116547
2-[prop-2-ynyl(1,2,5-thiadiazole-3-carbonyl)amino]acetic acid
CID 79274237
N,N-bis(2-hydroxyethyl)-1-methylpyrazole-3-carboxamide
CID 103915328
2-(4-methyl-N-(1-methylpyrazole-3-carbonyl)anilino)acetic acid
CID 103116530
2-(4-hydroxy-N-(1-methylpyrazole-3-carbonyl)anilino)acetic acid
CID 103116535
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
2-[[4-(aminomethyl)benzoyl]-prop-2-ynylamino]acetic acid
CID 79273984
N-(2-bromoethyl)-N-(2-methoxyethyl)-1-methylpyrazole-3-carboxamide
CID 103122847
2-[prop-2-ynyl-[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]acetic acid
CID 114608986

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid (CID 103116999) is 2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1ccn(C)n1.
What is the InChIKey of 2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is LWGXQJXMXLQKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-3-5-13(7-9(14)15)10(16)8-4-6-12(2)11-8/h1,4,6H,5,7H2,2H3,(H,14,15).
What are the key properties of 2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 221.22 g/mol, XLogP of -0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazole-3-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 103116999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).