2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid

C12H16N4O3 — CID 106105900

IUPAC2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCc1ccn(C)n1
InChIInChI=1S/C12H16N4O3/c1-3-7-16(9-11(17)18)12(19)13-6-4-10-5-8-15(2)14-10/h1,5,8H,4,6-7,9H2,2H3,(H,13,19)(H,17,18)
InChIKeyGGMBKYMJCMDKFI-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.31
Rot. Bonds6

About 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid

2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid (PubChem CID 106105900) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
PubChem CID106105900
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCc1ccn(C)n1
InChIInChI=1S/C12H16N4O3/c1-3-7-16(9-11(17)18)12(19)13-6-4-10-5-8-15(2)14-10/h1,5,8H,4,6-7,9H2,2H3,(H,13,19)(H,17,18)
InChIKeyGGMBKYMJCMDKFI-UHFFFAOYSA-N
XLogP-0.31
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
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
3-[tert-butyl-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 106106032
2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79284295
2-[2-(5-bromothiophen-2-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid
CID 114139777
5-[2-(1-methylpyrazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 104630849
2-[2-(1-methylpyrazol-3-yl)ethylamino]acetic acid
CID 106104698
2-[prop-2-ynyl-[3-(triazol-1-yl)propylcarbamoyl]amino]acetic acid
CID 113413137
N-[2-(1-methylpyrazol-3-yl)ethyl]prop-2-yn-1-amine
CID 106104362
2-[3-(methylamino)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283759
2-chloro-N-[2-(1-methylpyrazol-3-yl)ethyl]propanamide
CID 106104407
(2R)-2-[2-(1-methylpyrazol-3-yl)ethylcarbamoylamino]butanedioic acid
CID 106106046
2-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283538

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid (CID 106105900) is 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)NCCc1ccn(C)n1.
What is the InChIKey of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
The InChIKey is GGMBKYMJCMDKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-3-7-16(9-11(17)18)12(19)13-6-4-10-5-8-15(2)14-10/h1,5,8H,4,6-7,9H2,2H3,(H,13,19)(H,17,18).
What are the key properties of 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid?
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid has a molecular weight of 264.28 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 106105900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).