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

C9H13N3O3 — CID 82820721

IUPAC2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid
SMILESCn1nccc1NC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-9(2,8(14)15)7(13)11-6-4-5-10-12(6)3/h4-5H,1-3H3,(H,11,13)(H,14,15)
InChIKeyJNMBRXVHTYJVLZ-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.47
Rot. Bonds3

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

2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid (PubChem CID 82820721) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid
PubChem CID82820721
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid
SMILESCn1nccc1NC(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H13N3O3/c1-9(2,8(14)15)7(13)11-6-4-5-10-12(6)3/h4-5H,1-3H3,(H,11,13)(H,14,15)
InChIKeyJNMBRXVHTYJVLZ-UHFFFAOYSA-N
XLogP0.47
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.47
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-hydroxy-2-methyl-N-(2-methylpyrazol-3-yl)propanamide
CID 103429823
2-amino-2-methyl-N-(2-methylpyrazol-3-yl)pentanamide;hydrochloride
CID 119708073
2-(tert-butylamino)-N-(2-methylpyrazol-3-yl)acetamide
CID 78923711
methyl 2-[(2-methylpyrazol-3-yl)amino]-2-oxoacetate
CID 112617047
1-(2-methylpyrazol-3-yl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 108813745
N-(2-methylpyrazol-3-yl)pyridine-4-carboxamide
CID 110471287
1-[(2-methylpyrazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096981
2-methoxy-N-(2-methylpyrazol-3-yl)acetamide
CID 110470519
3-methyl-N-(2-methylpyrazol-3-yl)butanamide
CID 110470693
6-amino-3-chloro-N-(2-methylpyrazol-3-yl)pyridine-2-carboxamide
CID 55041524
(2-methylpyrazol-3-yl)carbamodithioic acid
CID 14516770
2-methyl-2-(2-methylpyrazol-3-yl)propanoic acid
CID 63963504

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid (CID 82820721) is 2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid is Cn1nccc1NC(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid?
The InChIKey is JNMBRXVHTYJVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-9(2,8(14)15)7(13)11-6-4-5-10-12(6)3/h4-5H,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid?
2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(2-methylpyrazol-3-yl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 82820721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).