5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid

C9H14N2O3 — CID 22477715

IUPAC5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(C)OCc1[nH]ncc1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-9(2,3)14-5-7-6(8(12)13)4-10-11-7/h4H,5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyZWJMJSGIZDQVAK-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.42
Rot. Bonds3

About 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid

5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid (PubChem CID 22477715) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid
PubChem CID22477715
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid
SMILESCC(C)(C)OCc1[nH]ncc1C(=O)O
InChIInChI=1S/C9H14N2O3/c1-9(2,3)14-5-7-6(8(12)13)4-10-11-7/h4H,5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyZWJMJSGIZDQVAK-UHFFFAOYSA-N
XLogP1.42
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid (CID 22477715) is 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid is CC(C)(C)OCc1[nH]ncc1C(=O)O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid?
The InChIKey is ZWJMJSGIZDQVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,3)14-5-7-6(8(12)13)4-10-11-7/h4H,5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid?
5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxymethyl]-1H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 22477715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).