1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid

C9H12N2O4 — CID 90860807

IUPAC1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
SMILESCC(C)(CC(=O)O)n1ccc(C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-9(2,5-7(12)13)11-4-3-6(10-11)8(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyJQKLCXRBBHSLND-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.79
Rot. Bonds4

About 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid

1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid (PubChem CID 90860807) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
PubChem CID90860807
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
SMILESCC(C)(CC(=O)O)n1ccc(C(=O)O)n1
InChIInChI=1S/C9H12N2O4/c1-9(2,5-7(12)13)11-4-3-6(10-11)8(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyJQKLCXRBBHSLND-UHFFFAOYSA-N
XLogP0.79
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid (CID 90860807) is 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid is CC(C)(CC(=O)O)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is JQKLCXRBBHSLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(2,5-7(12)13)11-4-3-6(10-11)8(14)15/h3-4H,5H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid?
1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 212.21 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carboxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 90860807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).