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

C11H17N3O3 — CID 82820708

IUPAC2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
SMILESCN(Cc1cnn(C)c1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-11(2,10(16)17)9(15)13(3)6-8-5-12-14(4)7-8/h5,7H,6H2,1-4H3,(H,16,17)
InChIKeyFXAWFEIPJKBFRR-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.49
Rot. Bonds4

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

2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid (PubChem CID 82820708) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
PubChem CID82820708
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
SMILESCN(Cc1cnn(C)c1)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-11(2,10(16)17)9(15)13(3)6-8-5-12-14(4)7-8/h5,7H,6H2,1-4H3,(H,16,17)
InChIKeyFXAWFEIPJKBFRR-UHFFFAOYSA-N
XLogP0.49
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 61265030
3-amino-N,2,2-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide;dihydrochloride
CID 119834041
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
2-methyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60952592
2-carbamothioyl-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 114292030
2-[methyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 61440246
(2R)-2-amino-N,3,3-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 103929109
2-(N'-hydroxycarbamimidoyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 114292736
2,3-dimethyl-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-4-oxobut-2-enoic acid
CID 76992644
2-[carboxymethyl-[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]acetic acid
CID 63644606
3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 61439818
2,2-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82820912

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid (CID 82820708) is 2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid is CN(Cc1cnn(C)c1)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid?
The InChIKey is FXAWFEIPJKBFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,10(16)17)9(15)13(3)6-8-5-12-14(4)7-8/h5,7H,6H2,1-4H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid?
2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid is sourced from PubChem (CID 82820708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).