(3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate

C10H14N2O3 — CID 174419327

IUPAC(3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate
SMILESCCc1cc(OC(=O)CC(C)=O)n(C)n1
InChIInChI=1S/C10H14N2O3/c1-4-8-6-9(12(3)11-8)15-10(14)5-7(2)13/h6H,4-5H2,1-3H3
InChIKeyNSZUDWGDEIJKDV-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.87
Rot. Bonds4

About (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate

(3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate (PubChem CID 174419327) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate
PubChem CID174419327
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name(3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate
SMILESCCc1cc(OC(=O)CC(C)=O)n(C)n1
InChIInChI=1S/C10H14N2O3/c1-4-8-6-9(12(3)11-8)15-10(14)5-7(2)13/h6H,4-5H2,1-3H3
InChIKeyNSZUDWGDEIJKDV-UHFFFAOYSA-N
XLogP0.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-5-methoxy-1-methylpyrazole
CID 165138939
3-ethyl-1-methylpyrazole-5-carboxylic acid
CID 820565
methyl 2-[(3-ethyl-1-methylpyrazole-5-carbonyl)-propan-2-ylamino]acetate
CID 66120166
3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119758
(2R)-2-amino-N-(3-ethyl-1-methylpyrazol-5-yl)propanamide;hydrochloride
CID 130685991
N-(2-chloropropyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114296603
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methylbutan-1-one
CID 105119427
[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]urea
CID 66120179
1-(3-ethyl-1-methylpyrazol-5-yl)-2-methoxyethanone
CID 105115019
ethyl 2-[ethyl-(3-ethyl-1-methylpyrazole-5-carbonyl)amino]acetate
CID 66122513
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114308825
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973244

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate?
The IUPAC name of (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate (CID 174419327) is (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate?
The canonical SMILES for (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate is CCc1cc(OC(=O)CC(C)=O)n(C)n1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate?
The InChIKey is NSZUDWGDEIJKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-4-8-6-9(12(3)11-8)15-10(14)5-7(2)13/h6H,4-5H2,1-3H3.
What are the key properties of (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate?
(3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate has a molecular weight of 210.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate is sourced from PubChem (CID 174419327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).