3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid

C8H10N2O4 — CID 131491740

IUPAC3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid
SMILESCOC(=O)c1nn(C)c(C(=O)O)c1C
InChIInChI=1S/C8H10N2O4/c1-4-5(8(13)14-3)9-10(2)6(4)7(11)12/h1-3H3,(H,11,12)
InChIKeyRHUDJXBNZIZQJT-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.21
Rot. Bonds2

About 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid

3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid (PubChem CID 131491740) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid
PubChem CID131491740
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid
SMILESCOC(=O)c1nn(C)c(C(=O)O)c1C
InChIInChI=1S/C8H10N2O4/c1-4-5(8(13)14-3)9-10(2)6(4)7(11)12/h1-3H3,(H,11,12)
InChIKeyRHUDJXBNZIZQJT-UHFFFAOYSA-N
XLogP0.21
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid (CID 131491740) is 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid is COC(=O)c1nn(C)c(C(=O)O)c1C.
What is the InChIKey of 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid?
The InChIKey is RHUDJXBNZIZQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-4-5(8(13)14-3)9-10(2)6(4)7(11)12/h1-3H3,(H,11,12).
What are the key properties of 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid?
3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-1,4-dimethylpyrazole-5-carboxylic acid is sourced from PubChem (CID 131491740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).