2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid

C10H15N3O3 — CID 82820912

IUPAC2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
SMILESCn1cc(CNC(=O)C(C)(C)C(=O)O)cn1
InChIInChI=1S/C10H15N3O3/c1-10(2,9(15)16)8(14)11-4-7-5-12-13(3)6-7/h5-6H,4H2,1-3H3,(H,11,14)(H,15,16)
InChIKeyGDCJYGZTZBDNQQ-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.15
Rot. Bonds4

About 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid

2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid (PubChem CID 82820912) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
PubChem CID82820912
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
SMILESCn1cc(CNC(=O)C(C)(C)C(=O)O)cn1
InChIInChI=1S/C10H15N3O3/c1-10(2,9(15)16)8(14)11-4-7-5-12-13(3)6-7/h5-6H,4H2,1-3H3,(H,11,14)(H,15,16)
InChIKeyGDCJYGZTZBDNQQ-UHFFFAOYSA-N
XLogP0.15
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.15
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-(ethylamino)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 62836683
2-methyl-2-[methyl-[(1-methylpyrazol-4-yl)methylcarbamoyl]amino]propanoic acid
CID 62820296
2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301891
2,2,3-trimethyl-3-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 65265166
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxo-2-propan-2-ylbutanoic acid
CID 61349459
2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 103498022
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
CID 82820708
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethoxy]acetic acid
CID 61350617
2-(1-methylpyrazol-4-yl)ethane-1,1,1-tricarboxylic acid
CID 91254257

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid (CID 82820912) is 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid is Cn1cc(CNC(=O)C(C)(C)C(=O)O)cn1.
What is the InChIKey of 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid?
The InChIKey is GDCJYGZTZBDNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-10(2,9(15)16)8(14)11-4-7-5-12-13(3)6-7/h5-6H,4H2,1-3H3,(H,11,14)(H,15,16).
What are the key properties of 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid has a molecular weight of 225.25 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 82820912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).