dimethyl 1-methylpyrazole-3,5-dicarboxylate

C8H10N2O4 — CID 12563617

IUPACdimethyl 1-methylpyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(C)n1
InChIInChI=1S/C8H10N2O4/c1-10-6(8(12)14-3)4-5(9-10)7(11)13-2/h4H,1-3H3
InChIKeyWGTJNBANTMXQHD-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.01
Rot. Bonds2

About dimethyl 1-methylpyrazole-3,5-dicarboxylate

dimethyl 1-methylpyrazole-3,5-dicarboxylate (PubChem CID 12563617) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is dimethyl 1-methylpyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methylpyrazole-3,5-dicarboxylate
PubChem CID12563617
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Namedimethyl 1-methylpyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)n(C)n1
InChIInChI=1S/C8H10N2O4/c1-10-6(8(12)14-3)4-5(9-10)7(11)13-2/h4H,1-3H3
InChIKeyWGTJNBANTMXQHD-UHFFFAOYSA-N
XLogP-0.01
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methylpyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-methylpyrazole-3,5-dicarboxylate (CID 12563617) is dimethyl 1-methylpyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-methylpyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-methylpyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)n(C)n1.
What is the InChIKey of dimethyl 1-methylpyrazole-3,5-dicarboxylate?
The InChIKey is WGTJNBANTMXQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-10-6(8(12)14-3)4-5(9-10)7(11)13-2/h4H,1-3H3.
What are the key properties of dimethyl 1-methylpyrazole-3,5-dicarboxylate?
dimethyl 1-methylpyrazole-3,5-dicarboxylate has a molecular weight of 198.18 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methylpyrazole-3,5-dicarboxylate is sourced from PubChem (CID 12563617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).