1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid

C9H12N2O4 — CID 154669468

IUPAC1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid
SMILESCOC(=O)C(C)(C)n1ccc(C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-9(2,8(14)15-3)11-5-4-6(10-11)7(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyVFMCNCSZMMIENU-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.49
Rot. Bonds3

About 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid

1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid (PubChem CID 154669468) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid
PubChem CID154669468
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid
SMILESCOC(=O)C(C)(C)n1ccc(C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-9(2,8(14)15-3)11-5-4-6(10-11)7(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyVFMCNCSZMMIENU-UHFFFAOYSA-N
XLogP0.49
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid (CID 154669468) is 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid is COC(=O)C(C)(C)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is VFMCNCSZMMIENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(2,8(14)15-3)11-5-4-6(10-11)7(12)13/h4-5H,1-3H3,(H,12,13).
What are the key properties of 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid?
1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 212.21 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 154669468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).