2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid

C8H10N2O4 — CID 54775344

IUPAC2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
SMILESCOC(=O)c1cc(C)n(CC(=O)O)n1
InChIInChI=1S/C8H10N2O4/c1-5-3-6(8(13)14-2)9-10(5)4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKeyXPJIWLZMVVNUNC-UHFFFAOYSA-N
MW198.18 g/mol
LogP0.06
Rot. Bonds3

About 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid

2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid (PubChem CID 54775344) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
PubChem CID54775344
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid
SMILESCOC(=O)c1cc(C)n(CC(=O)O)n1
InChIInChI=1S/C8H10N2O4/c1-5-3-6(8(13)14-2)9-10(5)4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKeyXPJIWLZMVVNUNC-UHFFFAOYSA-N
XLogP0.06
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid?
The IUPAC name of 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid (CID 54775344) is 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid?
The canonical SMILES for 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid is COC(=O)c1cc(C)n(CC(=O)O)n1.
What is the InChIKey of 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid?
The InChIKey is XPJIWLZMVVNUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-5-3-6(8(13)14-2)9-10(5)4-7(11)12/h3H,4H2,1-2H3,(H,11,12).
What are the key properties of 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid?
2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid has a molecular weight of 198.18 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxycarbonyl-5-methylpyrazol-1-yl)acetic acid is sourced from PubChem (CID 54775344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).