4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid

C13H20N2O4 — CID 67209180

IUPAC4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid
SMILESCn1nccc1CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-11(16)8-9(12(17)18)7-10-5-6-14-15(10)4/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyZJEZWXXUPYMKRE-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.40
Rot. Bonds5

About 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid

4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid (PubChem CID 67209180) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid
PubChem CID67209180
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid
SMILESCn1nccc1CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-11(16)8-9(12(17)18)7-10-5-6-14-15(10)4/h5-6,9H,7-8H2,1-4H3,(H,17,18)
InChIKeyZJEZWXXUPYMKRE-UHFFFAOYSA-N
XLogP1.40
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

rac-(1R,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 124602659
2-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 129321797
rac-(1R,2R)-2-[1-(propan-2-yl)-1H-pyrazol-5-yl]cyclopropane-1-carboxylic acid
CID 124745805
Ethyl 4-(2-methylpyrazol-3-yl)butanoate
CID 102523556
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
2-(1-Methylpyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 126855068
2-[[1-(Difluoromethyl)pyrazol-3-yl]methyl]-4-methoxy-4-oxobutanoic acid
CID 146596823
Methyl 2-[5-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl]acetate
CID 146597182
2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 91819591
4,4,4-trifluoro-3-(1-methyl-1H-pyrazol-5-yl)butanoic acid
CID 83389181
2-Fluoro-3-(2-methylpyrazol-3-yl)butanoic acid
CID 130820111
4,4-difluoro-3-(1-methyl-1H-pyrazol-5-yl)butanoic acid
CID 165632288

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid (CID 67209180) is 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid is Cn1nccc1CC(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid?
The InChIKey is ZJEZWXXUPYMKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)19-11(16)8-9(12(17)18)7-10-5-6-14-15(10)4/h5-6,9H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid?
4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid has a molecular weight of 268.31 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpyrazol-3-yl)methyl]-4-oxobutanoic acid is sourced from PubChem (CID 67209180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).