3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid

C11H16N2O3 — CID 170887044

IUPAC3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)CC(=O)O
InChIInChI=1S/C11H16N2O3/c1-11(2,3)9-5-7(13(4)12-9)8(14)6-10(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyLUTCLOZYFWIZPO-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.38
Rot. Bonds3

About 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid

3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid (PubChem CID 170887044) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
PubChem CID170887044
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
SMILESCn1nc(C(C)(C)C)cc1C(=O)CC(=O)O
InChIInChI=1S/C11H16N2O3/c1-11(2,3)9-5-7(13(4)12-9)8(14)6-10(15)16/h5H,6H2,1-4H3,(H,15,16)
InChIKeyLUTCLOZYFWIZPO-UHFFFAOYSA-N
XLogP1.38
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.38
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

3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249467
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
3-tert-butyl-N-(3-hydroxypropyl)-1-methylpyrazole-5-carboxamide
CID 78897064
3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid
CID 83702889
2-[[2-[4-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224356
(2S)-2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]hexanoic acid
CID 120614637
3-tert-butyl-N-(2,4-dimethylpentyl)-1-methylpyrazole-5-carboxamide
CID 166375628
3-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]-2-phenylpropanoic acid
CID 119254613
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
4-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229364
3-tert-butyl-1-methyl-N'-(1-methylpyrrole-2-carbonyl)pyrazole-5-carbohydrazide
CID 87033202

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid (CID 170887044) is 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid is Cn1nc(C(C)(C)C)cc1C(=O)CC(=O)O.
What is the InChIKey of 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid?
The InChIKey is LUTCLOZYFWIZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,3)9-5-7(13(4)12-9)8(14)6-10(15)16/h5H,6H2,1-4H3,(H,15,16).
What are the key properties of 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid?
3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid is sourced from PubChem (CID 170887044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).