ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate

C15H24N2O3 — CID 134441087

IUPACethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1cnn(C(C)(C)C)c1)C(C)C
InChIInChI=1S/C15H24N2O3/c1-7-20-14(19)12(10(2)3)13(18)11-8-16-17(9-11)15(4,5)6/h8-10,12H,7H2,1-6H3
InChIKeyLZZBBVHWPTXEFE-UHFFFAOYSA-N
MW280.37 g/mol
LogP2.66
Rot. Bonds5

About ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate

ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate (PubChem CID 134441087) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate
PubChem CID134441087
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Nameethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate
SMILESCCOC(=O)C(C(=O)c1cnn(C(C)(C)C)c1)C(C)C
InChIInChI=1S/C15H24N2O3/c1-7-20-14(19)12(10(2)3)13(18)11-8-16-17(9-11)15(4,5)6/h8-10,12H,7H2,1-6H3
InChIKeyLZZBBVHWPTXEFE-UHFFFAOYSA-N
XLogP2.66
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(1-tert-butylpyrazol-4-yl)ethanone
CID 84732384
1-tert-butylpyrazole-4-carbonyl chloride
CID 130058183
ethyl 2-(4-ethylsulfanylbenzoyl)-3-methylbutanoate
CID 106849443
ethyl 1-(1-amino-2-methylpropan-2-yl)pyrazole-4-carboxylate
CID 104523331
1,1,1-trifluoropropan-2-yl 1-tert-butylpyrazole-4-carboxylate
CID 71987390
ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate
CID 81497571
N-(1-amino-2-methylpropan-2-yl)-1-tert-butylpyrazole-4-carboxamide;hydrochloride
CID 119521550
ethyl (2R)-2-(4-methylpyrazol-1-yl)propanoate
CID 7017156
methyl 2-(1-tert-butylpyrazol-4-yl)acetate
CID 89006356
5-(4-chlorophenyl)-4-propan-2-yl-1,2-oxazol-3-one;ethyl 2-(4-chlorobenzoyl)-3-methylbutanoate
CID 131721519
ethyl 3-methyl-2-(2-methylpyrimidine-4-carbonyl)butanoate
CID 113329644
ethyl 4-methoxy-4-methyl-3-oxo-2-propan-2-ylhexanoate
CID 116774835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate (CID 134441087) is ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate is CCOC(=O)C(C(=O)c1cnn(C(C)(C)C)c1)C(C)C.
What is the InChIKey of ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate?
The InChIKey is LZZBBVHWPTXEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-7-20-14(19)12(10(2)3)13(18)11-8-16-17(9-11)15(4,5)6/h8-10,12H,7H2,1-6H3.
What are the key properties of ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate?
ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate has a molecular weight of 280.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-tert-butylpyrazole-4-carbonyl)-3-methylbutanoate is sourced from PubChem (CID 134441087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).