4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid

C7H8N2O4 — CID 19599802

IUPAC4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-2-13-7(12)4-3-8-9-5(4)6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyANFUITZOKHDEQO-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.28
Rot. Bonds3

About 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid

4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid (PubChem CID 19599802) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
PubChem CID19599802
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1C(=O)O
InChIInChI=1S/C7H8N2O4/c1-2-13-7(12)4-3-8-9-5(4)6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyANFUITZOKHDEQO-UHFFFAOYSA-N
XLogP0.28
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid (CID 19599802) is 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid is CCOC(=O)c1cn[nH]c1C(=O)O.
What is the InChIKey of 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid?
The InChIKey is ANFUITZOKHDEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-2-13-7(12)4-3-8-9-5(4)6(10)11/h3H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid?
4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid has a molecular weight of 184.15 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 19599802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).