2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid

C9H13N3O3 — CID 114898886

IUPAC2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1ccn(C)n1
InChIInChI=1S/C9H13N3O3/c1-6(9(14)15)8(13)10-5-7-3-4-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyYAVGWFISEHOHFS-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.24
Rot. Bonds4

About 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid

2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid (PubChem CID 114898886) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
PubChem CID114898886
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCc1ccn(C)n1
InChIInChI=1S/C9H13N3O3/c1-6(9(14)15)8(13)10-5-7-3-4-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,10,13)(H,14,15)
InChIKeyYAVGWFISEHOHFS-UHFFFAOYSA-N
XLogP-0.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 107905639
2-methoxy-N-[(1-methylpyrazol-3-yl)methyl]propanamide
CID 115870664
(2S)-2-amino-3-methyl-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 82882870
2-ethyl-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 19329164
(2R)-2-amino-N-[(1-methylpyrazol-3-yl)methyl]butanamide
CID 82873249
2-[methyl-[(1-methylpyrazol-3-yl)methylcarbamoyl]amino]propanoic acid
CID 82873833
3-methyl-2-[(1-methylpyrazol-3-yl)methylamino]butanoic acid
CID 82869167
2-chloro-N-[(1-methylpyrazol-3-yl)methylcarbamoyl]propanamide
CID 82873706
(2R)-4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82874077
4-methyl-2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 82867015
(2S)-N-[(1-methylpyrazol-3-yl)methyl]-2-(4-phenylpyrazol-1-yl)propanamide
CID 100830781
2-[(1-methylpyrazol-3-yl)methylcarbamoylamino]butanedioic acid
CID 82874207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid (CID 114898886) is 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCc1ccn(C)n1.
What is the InChIKey of 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is YAVGWFISEHOHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(9(14)15)8(13)10-5-7-3-4-12(2)11-7/h3-4,6H,5H2,1-2H3,(H,10,13)(H,14,15).
What are the key properties of 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid?
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 114898886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).