2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid

C15H24N2O4 — CID 103974242

IUPAC2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid
SMILESCCOC(=O)C(Cc1cc(CC)nn1C)(C(=O)O)C(C)C
InChIInChI=1S/C15H24N2O4/c1-6-11-8-12(17(5)16-11)9-15(10(3)4,13(18)19)14(20)21-7-2/h8,10H,6-7,9H2,1-5H3,(H,18,19)
InChIKeyPVMVDFZJIWYCJB-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.82
Rot. Bonds7

About 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid

2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid (PubChem CID 103974242) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid
PubChem CID103974242
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid
SMILESCCOC(=O)C(Cc1cc(CC)nn1C)(C(=O)O)C(C)C
InChIInChI=1S/C15H24N2O4/c1-6-11-8-12(17(5)16-11)9-15(10(3)4,13(18)19)14(20)21-7-2/h8,10H,6-7,9H2,1-5H3,(H,18,19)
InChIKeyPVMVDFZJIWYCJB-UHFFFAOYSA-N
XLogP1.82
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-methylbutanoic acid
CID 103974349
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973244
(2S)-2-amino-3-(3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 96758713
2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]-2-methylbutanoic acid
CID 79801800
5-amino-1-(3-ethyl-1-methylpyrazol-5-yl)hexan-2-one
CID 116571684
1-(3-ethyl-1-methylpyrazol-5-yl)propan-2-ylhydrazine
CID 105201388
2-ethoxycarbonyl-3-methyl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 103974346
4-amino-1-(3-ethyl-1-methylpyrazol-5-yl)-3,3,4-trimethylpentan-2-one
CID 116573647
(2R)-2-(3,5-diethylpyrazol-1-yl)propanoic acid
CID 107427777
methyl (2S)-2-(3,5-diethylpyrazol-1-yl)propanoate
CID 107427779
ethyl 3-(3,5-diethylpyrazol-1-yl)propanoate
CID 82693116
1-(3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114980926

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid (CID 103974242) is 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid is CCOC(=O)C(Cc1cc(CC)nn1C)(C(=O)O)C(C)C.
What is the InChIKey of 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid?
The InChIKey is PVMVDFZJIWYCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-6-11-8-12(17(5)16-11)9-15(10(3)4,13(18)19)14(20)21-7-2/h8,10H,6-7,9H2,1-5H3,(H,18,19).
What are the key properties of 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid?
2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid has a molecular weight of 296.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 103974242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).