3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid

C12H19N3O3 — CID 114899899

IUPAC3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCCc1cc(CC(C)(C(N)=O)C(=O)O)n(CC)n1
InChIInChI=1S/C12H19N3O3/c1-4-8-6-9(15(5-2)14-8)7-12(3,10(13)16)11(17)18/h6H,4-5,7H2,1-3H3,(H2,13,16)(H,17,18)
InChIKeyMKFMEWUISDOBER-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.58
Rot. Bonds6

About 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid

3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 114899899) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID114899899
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCCc1cc(CC(C)(C(N)=O)C(=O)O)n(CC)n1
InChIInChI=1S/C12H19N3O3/c1-4-8-6-9(15(5-2)14-8)7-12(3,10(13)16)11(17)18/h6H,4-5,7H2,1-3H3,(H2,13,16)(H,17,18)
InChIKeyMKFMEWUISDOBER-UHFFFAOYSA-N
XLogP0.58
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.58
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-cyclopropyl-3-(1,3-diethylpyrazol-5-yl)-2-methylpropanoic acid
CID 83147790
2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methylpropane-1,3-diol
CID 79450356
2-[(1,3-diethylpyrazol-5-yl)methyl]-2-fluoro-3,3-dimethylbutan-1-amine
CID 112566711
2-[(1,3-diethylpyrazol-5-yl)methylamino]oxyacetamide
CID 112673626
tert-butyl 2-amino-3-(1,3-diethylpyrazol-5-yl)propanoate
CID 83226023
1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 79112919
5-[2,2-bis(bromomethyl)butyl]-1,3-diethylpyrazole
CID 79455390
1-[(1,3-diethylpyrazol-5-yl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644775
4-amino-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116550797
1-[(1,3-diethylpyrazol-5-yl)methyl]-3,5-diethylpyrazole
CID 82699372
2-(aminomethyl)-3-(2-ethyl-5-methylpyrazol-3-yl)-2-methylpropanoic acid
CID 106487287
1-(1,3-diethylpyrazol-5-yl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 114832715

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid (CID 114899899) is 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid is CCc1cc(CC(C)(C(N)=O)C(=O)O)n(CC)n1.
What is the InChIKey of 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is MKFMEWUISDOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-8-6-9(15(5-2)14-8)7-12(3,10(13)16)11(17)18/h6H,4-5,7H2,1-3H3,(H2,13,16)(H,17,18).
What are the key properties of 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid?
3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).