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

C9H14N2O3 — CID 157048357

IUPAC1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
SMILESCOCC(C)(C)n1ccc(C(=O)O)n1
InChIInChI=1S/C9H14N2O3/c1-9(2,6-14-3)11-5-4-7(10-11)8(12)13/h4-5H,6H2,1-3H3,(H,12,13)
InChIKeyBJVOQFJHWWZMMH-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.96
Rot. Bonds4

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

1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid (PubChem CID 157048357) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
PubChem CID157048357
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
SMILESCOCC(C)(C)n1ccc(C(=O)O)n1
InChIInChI=1S/C9H14N2O3/c1-9(2,6-14-3)11-5-4-7(10-11)8(12)13/h4-5H,6H2,1-3H3,(H,12,13)
InChIKeyBJVOQFJHWWZMMH-UHFFFAOYSA-N
XLogP0.96
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid (CID 157048357) is 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid is COCC(C)(C)n1ccc(C(=O)O)n1.
What is the InChIKey of 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is BJVOQFJHWWZMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,6-14-3)11-5-4-7(10-11)8(12)13/h4-5H,6H2,1-3H3,(H,12,13).
What are the key properties of 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid?
1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 157048357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).