methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid

C19H18N8O4 — CID 167670336

IUPACmethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1
InChIInChI=1S/C10H10N4O2.C9H8N4O2/c1-7-5-8(10(15)16-2)14(13-7)9-6-11-3-4-12-9;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8/h3-6H,1-2H3;2-5H,1H3,(H,14,15)
InChIKeyTZULUGJKYLCSDF-UHFFFAOYSA-N
MW422.41 g/mol
LogP1.43
Rot. Bonds4

About methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid

methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid (PubChem CID 167670336) has the molecular formula C19H18N8O4 and a molecular weight of 422.41 g/mol. Its IUPAC name is methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Namemethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid
PubChem CID167670336
Molecular FormulaC19H18N8O4
Molecular Weight422.41 g/mol
Exact Mass422.15
IUPAC Namemethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid
SMILESCOC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1
InChIInChI=1S/C10H10N4O2.C9H8N4O2/c1-7-5-8(10(15)16-2)14(13-7)9-6-11-3-4-12-9;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8/h3-6H,1-2H3;2-5H,1H3,(H,14,15)
InChIKeyTZULUGJKYLCSDF-UHFFFAOYSA-N
XLogP1.43
TPSA150.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid (CID 167670336) is methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid is COC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.
What is the InChIKey of methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid?
The InChIKey is TZULUGJKYLCSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2.C9H8N4O2/c1-7-5-8(10(15)16-2)14(13-7)9-6-11-3-4-12-9;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8/h3-6H,1-2H3;2-5H,1H3,(H,14,15).
What are the key properties of methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid?
methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid has a molecular weight of 422.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 167670336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).